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Journal articles on the topic 'Surface electronic propertie'

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Author: Grafiati

Published: 9 March 2023

Last updated: 10 March 2023

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1

Terebinska, M. I., O. I. Tkachuk, A. M. Datsyuk, O. V. Filonenko, and V. V. Lobanov. "Electronic structure of complexes of oligomers of 3,4-ethylene-dietoxythiophene with polystyrlesulphonic acid." Surface 13(28) (December 30, 2021): 84–93. http://dx.doi.org/10.15407/surface.2021.13.084.

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By the method of density functional theory (B3LYP, 6-31G **) the electronic structures of poly 3,4-ethylenedioxythiophene containing 12 links in charge states 0, +1, +2, +3 and +4 were calculated. It is shown that the oligomer of 12 units is sufficient to reflect the properties of the conductive polymer. To estimate the probability of electron density movement along the polymer chain, the width of the energy gap between NOMO and LUMO was calculated. It is shown that the molecules of oligomers EDOT and SS do not remain parallel to each other after polymerization, but rather, with increasing chain length, the latter gradually bends around the anionic unit SS; the charge distribution in the EDOT and SS oligomer complexes indicates the presence of two separated polarons at the two ends of the chain, and the asymmetry in the charge distribution also implies the presence of a curved spiral structure of the formed complex.

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2

Karpenko, O. S., V. V. Lobanov, and M. T. Kartel. "C1s core-level binding energy shift dependence from carbon atoms position in graphenenanoflakes C96 and polycyclic aromatic hydrocarbon C96H24: a dft study." SURFACE 14(29) (December 30, 2022): 63–77. http://dx.doi.org/10.15407/surface.2022.14.063.

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The hexagon-shape graphene nanoflakes (GNFs) limited by zigzag edges only (with doubly and triply coordinated atoms) have unique increased reactivity. Despite the high systems symmetry (D6h) the Carbon atoms in GNFs occupy non-equivalent positions. Can such physical and chemical characteristics of GNFs, which depend of the atom position in the cluster, definition? This characteristic together with the simplicity of its calculation makes it possible to predict the properties of nanoflakes obtained from GNFs by introducing single and multiatomic vacancies into them or by replacing Carbon atoms with electron withdrawing and electron donating atoms. This characteristic includes the C1s core-level binding energy shifts, the maxima of which characterize the C atoms of a certain type. The proposed work is devoted to quantum chemical calculations of the electronic density of states (DOS) of pristine hexagon-shape GNF C96 (multiplicity, M=5), their saturated counterpart –polycyclic aromatic hydrocarbon(PAH) C96H24 (M=1) and their derivatives with one and two single vacancies in the ground electronic state (GES). All calculations were performed using the density functional theory (DFT) method with the involvement of the valence-split basis set 6-31G (d,p). Systems with open shells were considered using the UB3LYP exchange-correlation functional. The obtained spectra were fitted using Gaussian curve fitting program to determine the binding energy for each peak. The Gaussian function distribution of the theoretically calculated C1s core-level binding energy shifts of GNFs testified the presence of six peaks, each of which refers to a certain type of Carbon atoms. The C1s peak with the highest binding energy (-285.57 eV) is caused by contributions from the doubly coordinated edge cyclic chain (ECC) Carbon atoms. The C1s orbitals of the central hexagon (CHex) atoms and the first cyclic chain (FCC) atoms form delocalized molecular orbitals (MOs) in different parts of the cluster. The analogous spectrum of PAH C96H24 is slightly shifted to the region of lower binding energies and contains only two well-defined peaks. The peak with a higher binding energy (-284.36 eV) is generated by the 1s states of the CHex atoms and the atoms of the FCC, which are bounded to the CHex atoms. The electronic DOS difference in C1s core-level spectra of GNF C96 (M=5) and their saturated counterpart PAH C96H24 is established due to the presence of two weakly bounded π-systems in GNF and common conjugated system in PAH. The electronic DOS of defect-containing cluster C96-1(1) (M=3) (one CHex atom has been removed from the C96nanoflake) is generated by the C1s core-level atoms of the second cyclic chain (SCC), which are located at the different distances from the center of the nanoflake. The peak of the lowest intensity (-284.63 eV) appears in the spectrum as a reflection of the appearance of doubly coordinated Carbon atoms surrounding the single vacancy in the C96-1(1) nanoflake. The analysis of the electronic DOS of the C1s core-level spectrum of the C96-2(1) nanoflakeis shown, that doubly coordinated Carbon atoms, concentrated around two single vacancies, are essentially non-equivalent. If the MO with the lowest binding energy is localized on two of them – the MO with the highest binding energy is localized on the third atoms (one around each single vacancy). The electronic C1s core-level DOS spectrum of defect-containing molecular systems with one C96-1(1)H24 and two C96‑2(1)H24 single vacancies are similar to the analogous spectrum of PAH C96H24. In the first of them – one additional maximum appears due to C1s atoms surrounding the single vacancy. In the second – there are two additional maxima, each of which is generated by C1s core-level atoms adjacent to individual vacancies.

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3

Kang, Jianxiong, Yanni An, Jiwei Xue, Xiao Ma, Jiuzhou Li, Fanfan Chen, Sen Wang, He Wan, Chonghui Zhang, and Xianzhong Bu. "Density Functional Theory Study of the Electronic Structures of Galena." Processes 11, no. 2 (February 17, 2023): 619. http://dx.doi.org/10.3390/pr11020619.

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In this study, the electronic structure of the galena surface was investigated using the first-principle calculation. The results of band structure, density of states, Mulliken population distribution, and frontier orbital analysis showed that galena was the p-type semiconductor of the direct band gap. During the formation of galena crystals, the 3p orbital of the S and the 6p orbital of the Pb played a primary role. Additionally, S atoms in galena quickly lose electrons and are oxidized, while Pb readily reacts with anions. The results of surface structure and electronic properties, such as surface relaxation, surface state energy levels, electronic density of states, and atomic charge distribution showed that the electronics in the 6p orbital of the Pb are transferred to the 3p orbital of the S in galena crystal. They caused the change of atomic valence states in lattice surfaces. The total electron number of the outermost surface layer was also higher than the bulk, giving the galena surface the properties of electron enrichment. This research is of great significance for developing new galena flotation reagents and for further in-depth exploration of the adsorption of reagents on the galena surface.

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4

Strelko, V. V., and Yu I. Gorlov. "Influence of electronic states of nanographs in carbon microcrystallines on surface chemistry of activated charcoal varieties." Surface 13(28) (December 30, 2021): 15–38. http://dx.doi.org/10.15407/surface.2021.13.015.

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In this paper, the nature of the chemical activity of pyrolyzed nanostructured carbon materials (PNCM), in particular active carbon (AC), in reactions of electron transfer considered from a single position, reflecting the priority role of paramagnetic centers and edge defunctionaled carbon atoms of carbon microcristallites (CMC) due to pyrolysis of precursors. Clusters in the form of polycyclic aromatic hydrocarbons with open (OES) and closed (CES) electronic shells containing terminal hydrogen atoms (or their vacancies) and different terminal functional groups depending on specific model reactions of radical recombination, combination, replacement and elimination were used to model of nanographenes (NG) and CM. Quantum-chemical calculations of molecular models of NG and CMC and heat effects of model reactions were performed in frames of the density functional theory (DFT) using extended valence-splitted basis 6-31G(d) with full geometry optimization of concrete molecules, ions, radicals and NG models. The energies of boundary orbitals were calculated by means of the restricted Hartry-Fock method for objects with closed (RHF) and open (ROHF) electronic shells. The total energies of small negative ions (HOO-, HO-) and anion-radical О2•‾) were given as the sum of calculated total energies of these compounds and their experimental electron affinities. The estimation of probability of considered chemical transformations was carried out on the base on the well-known Bell-Evans-Polyani principle about the inverse correlation of the thermal effects of reactions and its activation energies. It is shown that the energy gap ΔЕ (energy difference of boundary orbitals levels) in simulated nanographens should depend on a number of factors: the periphery structure of models, its size and shape, the number and nature of various structural defects, electronic states of NG. When considering possible chemical transformations on the AC surface, rectangular models of NG were used, for which the simple classification by type and number of edge structural elements of the carbon lattice was proposed. Quantum chemical calculations of molecular models of NG and CNC and the energy of model reactions in frames of DTF showed that the chemisorption of free radicals (3O2 and N•O), as recombination at free radical centers (FRC), should occur with significant heat effects. Such calculations give reason to believe that FRC play an important role in formation of the functional cover on the periphery of NG in CMC of studied materials. On the base of of cluster models of active carbon with OES new ideas about possible reactions mechanisms of radical-anion О2•‾ formation and decomposition of hydrogen peroxide on the surface of active carbon are offered. Explanation of increased activity of AC reduced by hydrogen in H2O2 decomposition is given. It is shown that these PNCM models, as first of all AC, allow to adequately describe their semiconductor nature and acid-base properties of such materials.

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5

Tshwane, David M., and Rosinah Modiba. "Surface Properties of Ti₂AlV (100) and (110) Surfaces Using First-Principle Calculations." MATEC Web of Conferences 370 (2022): 09005. http://dx.doi.org/10.1051/matecconf/202237009005.

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Ti2AlV alloys are commonly employed as structural materials in electronics, metallurgy, and other industries because of their outstanding properties. Knowledge about their surface properties is lacking and limited at the atomic level. In this work, structural, electronic, and stabilities of Ti2AlV surfaces were investigated using the density functional theory approach. This study also looked at the surface energies and work functions of various surfaces. According to our findings, it was found that the (110) surface is thermodynamically stable with lower surface energy than the (100) surface. It was discovered that the surface energy increases with regard to the thickness of the surface slab. Furthermore, the work function of the (110) surface was found to be increasing than that of the (100) surface. Moreover, the work function was found to increase with increasing number of layers in both surfaces. The partial and total density of states of Ti2AlV (100) and (110) were also studied. It was also found that the Fermi level lies at the minimum curve in the TDOS graphs for the Ti2AlV (110) surface while lies at the maximum in (100) surface.

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6

Dief, Essam M., Anton P. Le Brun, Simone Ciampi, and Nadim Darwish. "Spontaneous Grafting of OH-Terminated Molecules on Si−H Surfaces via Si–O–C Covalent Bonding." Surfaces 4, no. 1 (March 5, 2021): 81–88. http://dx.doi.org/10.3390/surfaces4010010.

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The surface functionalization of oxide-free hydrogen-terminated silicon (Si−H) enables predictably tuning its electronic properties, by incorporating tailored functionality for applications such as photovoltaics, biosensing and molecular electronics devices. Most of the available chemical functionalization approaches require an external radical initiator, such as UV light, heat or chemical reagents. Here, we report forming organic monolayers on Si–H surfaces using molecules comprising terminal alcohol (–OH) groups. Self-assembled monolayer (SAM) formation is spontaneous, requires no external stimuli–and yields Si–O–C covalently bound monolayers. The SAMs were characterized by X-ray photoelectron spectroscopy (XPS) to determine the chemical bonding, by X-ray reflectometry (XRR) to determine the monolayers thicknesses on the surface and by atomic force microscopy (AFM) to probe surface topography and surface roughness. The redox activity and the electrochemical properties of the SAMs were studied using cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). The availability and the ease of incorporating OH groups in organic molecules, makes this spontaneous grafting as a reliable method to attach molecules to Si surfaces in applications ranging from sensing to molecular electronics where incorporating radical initiator setups is not accessible.

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7

Sun, Jing-Bo, Jian-Gang Yao, Jiang Meng, Shuping Li, Yong Jiang, and Jigang Wang. "Surface energies and electronic properties of intermetallic compound B2-AgMg." Modern Physics Letters B 33, no. 08 (March 20, 2019): 1950097. http://dx.doi.org/10.1142/s0217984919500970.

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A new method was used to predict the surface energies of three low-index surfaces for intermetallic compound B2-AgMg. The results show that Ag-terminal and Mg-terminal are the two kinds of surface models for (1 0 0) and (1 1 1) surfaces which are non-stoichiometry. (1 1 0) surface has only one surface terminal, which is stoichiometry, and the smallest surface energy (about [Formula: see text] in three low-index surfaces. The surface energies are related to the chemical potential of Ag and Mg atoms for (1 0 0) and (1 1 1) surfaces, but it is of no concern to this factor for stoichiometry (1 1 0) surface. Analysis of electronic properties is coincident with the calculated surface energies.

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8

Kim, Jeong Won, Jae Myung Seo, and Sehun Kim. "Surface electronic properties of." Surface Science 351, no. 1-3 (May 1996): L239—L244. http://dx.doi.org/10.1016/0039-6028(95)01344-x.

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9

Serrano-Garcia, William, Irene Bonadies, Sylvia W. Thomas, and Vincenzo Guarino. "New Insights to Design Electrospun Fibers with Tunable Electrical Conductive–Semiconductive Properties." Sensors 23, no. 3 (February 1, 2023): 1606. http://dx.doi.org/10.3390/s23031606.

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Fiber electronics, such as those produced by the electrospinning technique, have an extensive range of applications including electrode surfaces for batteries and sensors, energy storage, electromagnetic interference shielding, antistatic coatings, catalysts, drug delivery, tissue engineering, and smart textiles. New composite materials and blends from conductive–semiconductive polymers (C-SPs) offer high surface area-to-volume ratios with electrical tunability, making them suitable for use in fields including electronics, biofiltration, tissue engineering, biosensors, and “green polymers”. These materials and structures show great potential for embedded-electronics tissue engineering, active drug delivery, and smart biosensing due to their electronic transport behavior and mechanical flexibility with effective biocompatibility. Doping, processing methods, and morphologies can significantly impact the properties and performance of C-SPs and their composites. This review provides an overview of the current literature on the processing of C-SPs as nanomaterials and nanofibrous structures, mainly emphasizing the electroactive properties that make these structures suitable for various applications.

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10

Grinko, А. M., А. V. Brichka, О. М. Bakalinska, and М. Т. Каrtel. "Application of nano cerium oxide in solid oxide fuel cells." Surface 12(27) (December 30, 2020): 231–50. http://dx.doi.org/10.15407/surface.2020.12.231.

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This review is analyzed the state of modern literature on the nanoceria based materials application as components for solid oxide fuel cells. The principle of operation of fuel cells, their classification and the difference in the constructions of fuel cells are described. The unique redox properties of nanosized cerium oxide make this material promising for application as components for solid oxide fuel cells (SOFC). Because of high ionic conductivity, high coefficient of thermal expansion and low activation energy at relatively low temperatures, cerium-containing materials are widely used as a solid electrolyte. On the surface of nanosized CeO2 there many surface defects (which is determined by the concentration of oxygen vacancies) that lead to the electronic conductivity increases even at temperatures (300 - 700 °C). The concentration of surface defects can be increased by doping the surface of nanoceria by divalent and trivalent cations. The ionic and electrical properties of the obtained nanocomposites dependent from synthesis methods, ionic radii and concentration of doping cations. It is explained the effect of the transition in the size of cerium oxide particles in the nanoscale region on the concentration of surface defects and defects in the sample structure. Particular attention is paid to the effect of doping nanosized CeO2 by transition metal cations and lanthanides on the characteristics of the obtained material, namely, on the increase of concentration of surface defects due to the increase of oxygen vacancies. It is established that nanosized cerium oxide is used for the development and implementation of the main components of SOFC: electrolyte, anode and cathode. Advantages of using solid electrolytes based on nanosized cerium oxide over the classical electrolytes are listed. It was shown that doping of cerium oxide by double and triple cations lead to increase the ionic conductivity and reduces the activation energy and has a positive effect on its characteristics as a SOFC electrolyte. Composites, based on nanoscaled cerium oxide, are actively developed and studied for use as electrodes of solid oxide fuel cells. Cerium-containing anodes are resistant to the deposition of carbon and fuel impurities, increase the catalytic activity of solid oxide fuel cells, and compatible with other components. Nanosized cerium oxide particles are sprayed onto the cathode to prevent the cathode from interacting with the electrolyte. The prospects for the use of cerium-containing materials for the conversion of chemical energy of fuel into electrical energy are analyzed.

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11

Memmel, Norbert. "Monitoring and modifying properties of metal surfaces by electronic surface states." Surface Science Reports 32, no. 3-4 (January 1998): 91–163. http://dx.doi.org/10.1016/s0167-5729(98)00006-5.

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12

Kraya, Ramsey, and Laura Y. Kraya. "The Effects of Structure on the Formation of Schottky Barriers at Nanoparticle-Oxide Interfaces." MRS Proceedings 1494 (2013): 311–14. http://dx.doi.org/10.1557/opl.2013.239.

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ABSTRACTThe surface structure of oxide materials may be the limiting factor in controlling switching properties at interfaces. Here we investigate and correlate the surface structure and electronic properties of BaTiO3 substrates. By using low energy electron diffraction and scanning tunneling microscopy we are able to identify surface reconstructions based on annealing treatments. We then investigate the effect of contact size on the transport properties on oxide surfaces utilizing atomic force microscopy. Our results show the critical importance of controlling surface structure to optimize electronic properties at oxide interfaces.

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13

Guo, Weian, Benxue Jiang, Jiajie Zhu, and Long Zhang. "Surface Structure and Electronic Properties of Lu3Al5O12." Crystals 11, no. 11 (November 22, 2021): 1433. http://dx.doi.org/10.3390/cryst11111433.

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Lu3Al5O12 (LuAG) is a famous scintillator that has the advantages of high efficiency, high light yield, and fast decay after being doped with active ions. F centers (oxygen vacancies with two electrons) and antisite defects are the most important defects and can greatly affect the scintillation performance in the bulk materials. However, the surface defects that strongly affect the spectrum of a single crystal (SC) and single crystal film (SCF) and the effect on the electronic properties have not been investigated. In this context, we investigate the surface structural and electronic properties of Lu3Al5O12 using first-principles calculations. The Lu atoms are six-fold and seven-fold coordinated with the O atoms on the S1 and S2 surfaces. The surface oxygen vacancies and antisites have considerably lower formation energies than for the bulk. The oxygen vacancies in the bulk introduce the occupied states in the band gap. The surface electronic states are mainly located on the oxygen atoms and can be eliminated via oxygen vacancies.

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14

Ristein, J., F. Maier, M. Riedel, J. B. Cui, and L. Ley. "Surface Electronic Properties of Diamond." physica status solidi (a) 181, no. 1 (September 2000): 65–76. http://dx.doi.org/10.1002/1521-396x(200009)181:1<65::aid-pssa65>3.0.co;2-z.

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15

Lewis, T. J. "Electronic Properties of Surfaces." Physics Bulletin 36, no. 9 (September 1985): 392. http://dx.doi.org/10.1088/0031-9112/36/9/032.

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16

Prutton, M., and James L. Erskine. "Electronic Properties of Surfaces." Physics Today 39, no. 8 (August 1986): 62–64. http://dx.doi.org/10.1063/1.2815128.

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17

Zhu, Yan-li, Cong-Jie Wang, Fei Gao, Zhi-xia Xiao, Peng-long Zhao, and Jian-yong Wang. "Calculation on surface energy and electronic properties of CoS 2." Royal Society Open Science 7, no. 7 (July 2020): 191653. http://dx.doi.org/10.1098/rsos.191653.

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Density functional theory was employed to investigate the (111), (200), (210), (211) and (220) surfaces of CoS 2 . The surface energies were calculated with a sulfur environment using first-principle-based thermodynamics. It is founded that surfaces with metal atoms at their outermost layer have higher energy. The stoichiometric (220) surface terminated by two layer of sulfur atoms is most stable under the sulfur-rich condition, while the non-stoichiometric (211) surface terminated by a layer of Co atoms has the lower energy under the sulfur-poor environment. The electric structure results show that the front valence electrons of (200) surface are active, indicating that there may be some active sites on this face. There is an energy gap between the stoichiometric (220) and (211), which has low Fermi energy, indicating that their electronic structures are dynamically stable. Spin-polarized bands are calculated on the stoichiometric surfaces, and these two (200) and (210) surfaces are predicted to be noticeably spin-polarized. The Bravais–Friedel–Donnay–Harker (BFDH) method is adopted to predict crystal growth habit. The results show that the most important crystal planes for the CoS 2 crystal growth are (111) and (200) planes, and the macroscopic morphology of CoS 2 crystal may be spherical, cubic, octahedral, prismatic or plate-shaped, which have been verified by experiments.

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18

Tokarz-Sobieraj, Renata, and Malgorzata Witko. "Electronic Properties of the Active Sites Present at the (011) Surface of MoO2." Adsorption Science & Technology 25, no. 8 (October 2007): 583–96. http://dx.doi.org/10.1260/0263-6174.25.8.583.

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The DFT method was used to describe the electronic structure of the catalytically interesting (011) surface of molybdenum dioxide, with attention being particularly focused on the properties of the active sites, both molybdenum and oxygen, present at this surface. In addition, a comparison of (011)MoO2 and (100)MoO3 surfaces was undertaken since both surfaces contain not only differently coordinated oxygen sites but also the bare molybdenum centres. The electronic structures of both surfaces were obtained using the cluster method and DFT approach. The local properties of the different surface sites exposed at the (011)MoO2 surface, viz. five- and six-fold coordinated Mo atoms and nucleophilic O sites with different coordination numbers, have been discussed using charge densities, bond-order indices and molecular orbital diagrams.

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19

Yatsenko, Iryna. "Improvement of surface layers properties of precision engineering elements of optical ceramics by preliminary electron-beam surfacing." Odes’kyi Politechnichnyi Universytet. Pratsi, no. 2 (August 20, 2016): 56–60. http://dx.doi.org/10.15276/opu.2.49.2016.13.

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20

Seifert, Gotthard, Tommy Lorenz, and Jan-Ole Joswig. "Layered Nanostructures – Electronic and Mechanical Properties." MRS Proceedings 1549 (2013): 3–9. http://dx.doi.org/10.1557/opl.2013.858.

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ABSTRACTIn addition to graphene, 2D transition-metal chalcogenides as, e.g., MoS2 and WS2 nanostructures are promising materials for applications in electronics and mechanical engineering. Though the structure of these materials causes a highly inert surface with a low defect concentration, defects and edge effects can strongly influence the properties of these nanostructured materials. Therefore, a basic understanding of the interplay between electronic and mechanical properties and the influence of defects, edge states and doping is needed. We demonstrate on the basis of atomistic quantum-chemical simulations of a circular MoS2 platelet, how the mechanical deformation can vary the electronic properties and other device characteristics of such a system.

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21

Feng, Xinliang, Wojciech Pisula, and Klaus Müllen. "Large polycyclic aromatic hydrocarbons: Synthesis and discotic organization." Pure and Applied Chemistry 81, no. 12 (October 31, 2009): 2203–24. http://dx.doi.org/10.1351/pac-con-09-07-07.

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Polycyclic aromatic hydrocarbons (PAHs) have attracted enormous interest due to their unique electronic and optoelectronic properties as well as the potential applications in organic electronics. This article reviews the progress in the modern synthesis of large PAHs with different sizes, shapes, edge structures, and substituents. Due to their outstanding self-organization characteristics, the discotic liquid-crystalline properties, self-assembled nanostructures on the surfaces, as well as the application in electronic devices will be discussed.

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22

Dittrich, Th, V. Yu Timoshenko, M. Schwartzkopff, E. Hartmann, J. Rappich, P. K. Kashkarov, and F. Koch. "Effect of local surface structure on electronic properties of hydrogenated silicon surfaces." Microelectronic Engineering 48, no. 1-4 (September 1999): 75–78. http://dx.doi.org/10.1016/s0167-9317(99)00342-1.

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23

Kern, G., J. Hafner, J. Furthmüller, and G. Kresse. "Surface reconstruction and electronic properties of clean and hydrogenated diamond (111) surfaces." Surface Science 357-358 (June 1996): 422–26. http://dx.doi.org/10.1016/0039-6028(96)00192-6.

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24

Hamers, R. J., U. K. Kohler, K. Markert, and J. E. Demuth. "Probing nucleation and growth phenomena on silicon surfaces by scanning tunneling microscopy/spectroscopy." Proceedings, annual meeting, Electron Microscopy Society of America 47 (August 6, 1989): 28–29. http://dx.doi.org/10.1017/s0424820100152112.

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Nucleation and growth processes have long been studied using diffraction technique On semiconductor surfaces, localized defects strongly affect both the electron properties of the surfaces as well as their reactivity, therby affecting nucleat and growth. In order to identify the role of local electronic structure, and surface irregularities such as steps and defects, a real-space probe of electronic structure is needed. Scanning tunneling microscopy is capable of probing both the local surface geometry and local electronic structure, permitting adsorption and chemical reactivity to be studied on an atom-by-atom basis.

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25

FEDORCHENKO, M. I., P. V. MELNIK, M. G. NAKHODKIN, O. I. GUDYMENKO, V. P. KLADKO, and P. M. LYTVYN. "ELECTRONIC AND STRUCTURAL PROPERTIES OF Si–Gd–O ELECTRON EMITTER." Surface Review and Letters 27, no. 01 (March 22, 2019): 1950089. http://dx.doi.org/10.1142/s0218625x19500896.

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Rare earth metals, when deposited and oxidized on semiconductor surfaces, can be an alternative to unstable compounds of alkali metals while creating stable and effective emitters with a low work function. A procedure giving rise to the adsorption of Gd and O atoms on the Si(100) surface and the formation of a Si–Gd–O film with a work function of about 1 eV in the near-surface region is described. The films have been studied using the Auger electron and photoelectron spectroscopy, as well as X-ray diffraction, atomic force and Kelvin probe force microscopy techniques. Information about their electronic properties, structure, surface morphology, and surface distribution of potential was obtained. The main component of the film formed on the Si surface is a polycrystalline Gd2O3 phase, which plays the role of a matrix containing textured microcrystallites of one of the following phases: SiO2, GdO2, or GdSi2. The film surface consists of salient clusters 20[Formula: see text]nm to 80[Formula: see text]nm in diameter and up to 20[Formula: see text]nm in height, as well as craters up to 90[Formula: see text]nm in depth. The surface relief inhomogeneities correlate with the surface distribution of the local work function. This correlation can also be a result of the piezoelectric effect in the strained crystallites of the textured phase located in the bulk of the film. The obtained system was stable in time under vacuum conditions and heating up to [Formula: see text]C. The method proposed for the formation of surfaces with a low work function making use of rare earth metals can be applied to create effective and stable electron emitters.

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26

HASEGAWA, SHUJI, and SHOZO INO. "CORRELATION BETWEEN ATOMIC-SCALE STRUCTURES AND MACROSCOPIC ELECTRICAL PROPERTIES OF METAL-COVERED Si(111) SURFACES." International Journal of Modern Physics B 07, no. 22 (October 10, 1993): 3817–76. http://dx.doi.org/10.1142/s0217979293003504.

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In this review, we discuss the relation between the atomic-scale structures (atomic arrangements and electronic states) and the macroscopic electrical properties (surface conductance and Schottky barriers) of metal(Ag, Au, or In)-covered Si (111) surfaces. These surfaces have been one of the most intensively investigated systems with the use of a variety of modern surface science techniques, and diversified information at atomic scales has been obtained. The data of reflection high-energy electron diffraction, scanning tunneling microscopy/spectroscopy, photoemission spectroscopies, and others are utilized here for characterizing the structures. Surface conductance and Schottky barriers, on the other hand, have also been the major areas in semiconductor physics for, especially device-oriented, research, but these have rarely been studied in combination with atomic-scale structures. These electrical properties have recently been found to be crucially dependent on the local atomic structures of well-defined surfaces/interfaces. The atomic arrangements and the resulting surface/interface electronic states govern the Fermi-level pinning and band bending which determine the electrical properties of semiconductor surfaces/interfaces.

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27

Wang, Dunwei. "Synthesis and properties of germanium nanowires." Pure and Applied Chemistry 79, no. 1 (January 1, 2007): 55–65. http://dx.doi.org/10.1351/pac200779010055.

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As a promising electronic material, Ge nanowire (GeNW) has attracted much attention for its low band gaps, high mobilities, and unprecedented dimensions. This article reviews recent research and advancement on this topic and summarizes many aspects of GeNWs, including preparation, surface chemistry, physical properties, functional devices, and controlled assembly. It is shown that GeNWs can be readily synthesized by chemical methods and their electronic properties are comparable or superior to that of the bulk counterparts. Studies of surface chemistry have revealed dominant roles of surfaces on nanowires, and this result led to successful passivations toward air-stable, high-performance functional devices. Finally, controlled assembly to organize chemically synthesized nanowires into functional structures is discussed. Doors are opened up to widely utilize this novel material as excellent electronic building blocks.

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Rogers, C. T., S. Gregory, and E. M. Clausen. "Scanning tunneling microscopy/electro-luminescence of III-V and II-VI semiconductors." Proceedings, annual meeting, Electron Microscopy Society of America 47 (August 6, 1989): 24–25. http://dx.doi.org/10.1017/s0424820100152094.

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Scanning tunneling microscopy has proven to be an enormously useful technique for probing the atomic scale electronic structure of clean semiconductor surfaces. In particular, application of STM current-voltage spectroscopy over the last several years has begun to yield detailed information about the energies and spatial locations of electronic bonds at surfaces. Recent work by Kaiser and Bell shows that STM can also be used to elucidate the nature of electronic transport across interfaces buried tens of nanometers beneth the surface. We are attempting to extend the STM current-voltage technique, which has been so successful at addressing near surface electronic properties, to allow the study of the more general class of opto-electronic properties near semiconductor surfaces: We have constructed a novel Scanning Tunneling Microscope/Electro-luminescence apparatus. Our instrument combines a high speed STM with a stationary tunnel tip/collection optics assembly and a standard spectrometer and photodetector. The system allows us to study the spectral composition and intensity of the light generated by various inelastic processes during electron tunneling.

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Matmor, Maayan, George A. Lengyel, W. Seth Horne, and Nurit Ashkenasy. "Peptide-functionalized semiconductor surfaces: strong surface electronic effects from minor alterations to backbone composition." Physical Chemistry Chemical Physics 19, no. 8 (2017): 5709–14. http://dx.doi.org/10.1039/c6cp07198h.

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Moreno Pineda, Eufemio, Tadahiro Komeda, Keiichi Katoh, Masahiro Yamashita, and Mario Ruben. "Surface confinement of TbPc2-SMMs: structural, electronic and magnetic properties." Dalton Transactions 45, no. 46 (2016): 18417–33. http://dx.doi.org/10.1039/c6dt03298b.

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31

Angermann, Heike, Abdelazize Laades, Jan Kegel, Carola Klimm, and Bert Stegemann. "Improvement of Silicon Solar Cell Substrates by Wet-Chemical Oxidation Studied by Surface Photovoltage Measurements." Solid State Phenomena 219 (September 2014): 291–96. http://dx.doi.org/10.4028/www.scientific.net/ssp.219.291.

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The deposition of thin and ultra-thin layers requires extremely clean, smooth and defect-free Silicon (Si) substrate surfaces as starting point. The preparation-induced surface micro-roughness and surface coverage of the substrates often affect the initial layer growth, the morphology or the adhesion of deposited layers. Si device fabrication includes multiple wet cleaning and etching steps involving different oxidizing and etching solutions, which modify the surface electronic properties according to fixed charges and defect states present on the surface. Depending on the details of the device structure, surface conditioning methods have to be carefully optimized to achieve the desired electronic interface properties.

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Tao, Y., A. Yelon, and R. Leonelli. "Electronic properties of (NH4)2S passivated InP(100) surfaces." Canadian Journal of Physics 70, no. 10-11 (October 1, 1992): 1039–42. http://dx.doi.org/10.1139/p92-167.

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We have recently presented a method that yields chemically and thermally stable S-passivated InP(100) – (1 × 1) surfaces. Here we characterize the surface electronic properties using two techniques: band edge and exciton photoluminescence intensity and Schottky diode current–voltage characteristic measurements. We compare etched and S-treated samples, both in the as-prepared condition and after annealing. These measurements show that the S-treated surfaces have better properties than the etched ones. In particular, photoluminescence intensities are improved by a factor of two to four.

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Böttcher, A., S. Fichtner-Endruschat, and H. Niehus. "Surface electronic properties of Cs-fullerides." Surface Science 376, no. 1-3 (April 1997): 151–62. http://dx.doi.org/10.1016/s0039-6028(97)01305-8.

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Ton-That, Cuong, Matthew R. Phillips, Matthew Foley, Steve J. Moody, and Anton P. J. Stampfl. "Surface electronic properties of ZnO nanoparticles." Applied Physics Letters 92, no. 26 (June 30, 2008): 261916. http://dx.doi.org/10.1063/1.2952955.

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Jia, Yu, Xing Hu, Bingxian Ma, Jun Wan, and Ling Ye. "Surface electronic properties of Si(337)." Surface Science 437, no. 3 (September 1999): 299–306. http://dx.doi.org/10.1016/s0039-6028(99)00722-0.

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Nirmal, M., C. B. Murray, D. J. Norris, and M. G. Bawendi. "Surface electronic properties of CdSe nanocrystallites." Zeitschrift f�r Physik D Atoms, Molecules and Clusters 26, no. 1-4 (March 1993): 361–63. http://dx.doi.org/10.1007/bf01429195.

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Klein, Andreas. "Electronic properties of In2O3 surfaces." Applied Physics Letters 77, no. 13 (September 25, 2000): 2009–11. http://dx.doi.org/10.1063/1.1312199.

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38

Rodriguez, José A. "Electronic Properties of Bimetallic Surfaces." Heterogeneous Chemistry Reviews 3, no. 1 (March 1996): 17–32. http://dx.doi.org/10.1002/(sici)1234-985x(199603)3:1<17::aid-hcr52>3.0.co;2-z.

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39

Kudrnovský, J., V. Drchal, S. K. Bose, I. Turek, P. Weinberger, and A. Pasturel. "Electronic properties of random surfaces." Computational Materials Science 2, no. 2 (March 1994): 379–88. http://dx.doi.org/10.1016/0927-0256(94)90121-x.

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40

Glaser, M., F. Ciccullo, E. Giangrisostomi, R. Ovsyannikov, A. Calzolari, and M. B. Casu. "Doping and oxidation effects under ambient conditions in copper surfaces: a “real-life” CuBe surface." Journal of Materials Chemistry C 6, no. 11 (2018): 2769–77. http://dx.doi.org/10.1039/c7tc04983h.

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DAL CORSO, ANDREA, and ALFONSO BALDERESCHI. "AB INITIO STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF ADSORBATES: CO ON Cu(001)." Surface Review and Letters 04, no. 05 (October 1997): 885–89. http://dx.doi.org/10.1142/s0218625x97000973.

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We present an ab initio study of the structural, electronic and vibrational properties of CO on Cu(001). We use density functional theory in the local density approximation (DFT-LDA) and Vanderbilt ultrasoft pseudopotentials. A full structural minimization of the clean Cu(001) surface, of the 1 × 1 and c(2 × 2) CO covered surfaces is performed. The first layer of the clean surface relaxes inwards by -3.1%, while the first Cu layer of the 1 × 1 CO covered surface relaxes outwards by +0.5%. On the c(2 × 2) surface the Cu atoms directly under CO relax outwards by 0.7%, while the others relax inwards by -2.5%. The electronic structure and the work function of the relaxed surfaces are presented. Preliminary results for the CO vibrational frequencies are given in the limit of full coverage.

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Ali, Abdelnabi. "Electronic and magnetic proprieties of NiO surfaces from first-principles." FES Journal of Engineering Sciences 11, no. 1 (January 18, 2022): 37–42. http://dx.doi.org/10.52981/fjes.v11i1.1732.

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Density functional theory (DFT) is used to study the electronic and magnetic properties of different surfaces of NiO. The electronic and magnetic properties of forming different surfaces of Nicoles such as (001), (110), (101), and (111) were studied using density functional theory calculations from the first principle used. Our result found that the band gap changed dramatically, and the spin projected density of state changed the dominations of the majority and minority of spin channels around the Fermi level, and the charge density of the bulk and NiO (111) surface is also discussed. However, the magnetic properties observed the increasing and decreasing spin magnetic moments and found significant magnetic moments for O atoms in the NiO (101) slab. These features lead to a surprisingly diverse set of different surface electronic structures. The study observed that DFT + U density functional theory might be a valuable method for high-throughput workflows that require reliable band gap predictions at a moderate computational cost.

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Rios-Reyes, C. H., Luis Humberto Mendoza Huizar, and Juan Coreño-Alonso. "Rutile Molecular Model and its EUC Determination by PM7." Advanced Materials Research 976 (June 2014): 260–64. http://dx.doi.org/10.4028/www.scientific.net/amr.976.260.

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Rutile surface has been modeled in order to study its electronic properties as well as to determine its surface chemical reactivity. There have been constructed 10 different rutile structures, from a 6 atoms cluster (for the smallest) to a 356 atoms cluster (for the biggest). It was calculated for each cluster some physical parameters which are related to the electronic properties, such as work function, band gap, and density of states (DOS), in order to analyze the tendency of the cluster properties with the increase of atoms. From the data obtained, it was determined the Electronic Unit Cell (EUC), which refers to the modeled structure for what the electronic and reactivity properties of the system does no change, from clusters with different number of atoms. From the rutile EUC cluster it was determined its band gap with a value of 3.28 eV, which agreed with the experimental value of 3.0-3.1 eV. Furthermore, it was performed a reactivity surface study, which comprised the analysis of reactivity descriptors such as ionization potential, electronic affinity, total hardness, electronic chemical potential, electrophilicity and electronegativity. All theoretical calculations were performed using the semiempirical PM7 included in the 2012 version of MOPAC and the surfaces were modeled from crystallographic data.

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Liu, Qi-Jun, Zheng-Tang Liu, Li-Ping Feng, Hao Tian, and Wei Zeng. "Orthorhombic SrHfO3 (001) surfaces: Surface structure and electronic properties with first-principles calculations." Computational and Theoretical Chemistry 989 (June 2012): 59–64. http://dx.doi.org/10.1016/j.comptc.2012.03.004.

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45

Aqariden, F., S. Tari, K. Nissanka, Jin Li, N. Kioussis, R. E. Pimpinella, and M. Dobrowolska. "Influence of Surface Polishing on the Structural and Electronic Properties of CdZnTe Surfaces." Journal of Electronic Materials 41, no. 10 (May 26, 2012): 2893–98. http://dx.doi.org/10.1007/s11664-012-2126-2.

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46

Cui, Weiyong, Yibing Zhang, Jianhua Chen, Cuihua Zhao, Yuqiong Li, Ye Chen, and Ming-Hsien Lee. "Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals: A First-Principles Perspective." Minerals 9, no. 6 (May 28, 2019): 329. http://dx.doi.org/10.3390/min9060329.

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First-principle calculations were used to investigate the surface structure and electronic properties of sulfide (pyrite, galena, and sphalerite) and oxide minerals (hematite, cerussite, and smithsonite). Surface relaxation and Femi energy, as well as projected DOS, are considered. Results show that the surface atoms of the sulfide minerals are more susceptible and more easily affected by the fracture bonds. The sulfide surfaces possess higher chemical potential than the corresponding oxide surfaces, and are more likely to be electron donors in reactions. The S 3p states are the mainly contributing states in the sulfide surface, while that in the oxide surface are O 2p states. The bonds of the sulfide surface have more covalent features and that of the oxide surface are ionic interactions. The O–M (M represents Fe, Pb or Zn) bonds are more stable, as the DOS of the oxide surfaces distribute in the lower energy range.

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Hinaut, Antoine, Rémy Pawlak, Ernst Meyer, and Thilo Glatzel. "Electrospray deposition of organic molecules on bulk insulator surfaces." Beilstein Journal of Nanotechnology 6 (September 18, 2015): 1927–34. http://dx.doi.org/10.3762/bjnano.6.195.

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Large organic molecules are of important interest for organic-based devices such as hybrid photovoltaics or molecular electronics. Knowing their adsorption geometries and electronic structures allows to design and predict macroscopic device properties. Fundamental investigations in ultra-high vacuum (UHV) are thus mandatory to analyze and engineer processes in this prospects. With increasing size, complexity or chemical reactivity, depositing molecules by thermal evaporation becomes challenging. A recent way to deposit molecules in clean conditions is Electrospray Ionization (ESI). ESI keeps the possibility to work with large molecules, to introduce them in vacuum, and to deposit them on a large variety of surfaces. Here, ESI has been successfully applied to deposit triply fused porphyrin molecules on an insulating KBr(001) surface in UHV environment. Different deposition coverages have been obtained and characterization of the surface by in-situ atomic force microscopy working in the non-contact mode shows details of the molecular structures adsorbed on the surface. We show that UHV-ESI, can be performed on insulating surfaces in the sub-monolayer regime and to single molecules which opens the possibility to study a variety of complex molecules.

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Dragomir, David Catalin, Vlad Carbunaru, Carmen Aura Moldovan, Ioan Lascar, Octavian Dontu, Violeta Ristoiu, Roxana Gheorghe, et al. "Biocompatibility Analysis of GelMa Hydrogel and Silastic RTV 9161 Elastomer for Encapsulation of Electronic Devices for Subdermal Implantable Devices." Coatings 13, no. 1 (December 22, 2022): 19. http://dx.doi.org/10.3390/coatings13010019.

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The natural differences between human-made electronics and biological tissues constitute a huge challenge in materials and the manufacturing of next-generation bioelectronics. As such, we performed a series of consecutive experiments for testing the biofunctionality and biocompatibility for device implantation, by changing the exterior chemical and physical properties of electronics coating it with silicone or hydrogels. In this article, we present a comparison of the main characteristics of an electronic device coated with either silicone or hydrogel (GelMa). The coating was performed with a bioprinter for accurate silicone and hydrogel deposition around different electronic chips (Step-Down Voltage Regulator U3V15F5 from Pololu Corporation). The results demonstrate that the hydrogel coating presents an augmented biomechanical and biochemical interface and superior biocompatibility, lowers foreign body response, and considerably extends the capabilities for bioelectronic applications.

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49

Phan Thanh, Hai, Hieu Vo Minh, Dien Nguyen Duy, Tinh Hoang Van, and Trung Huynh Thi Mien. "Nanopatterning Graphite Surface by Diazoniums Using Electrochemical Method." Vietnam Journal of Catalysis and Adsorption 11, no. 1 (August 30, 2021): 43–47. http://dx.doi.org/10.51316/jca.2022.007.

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Molecular functionalization of graphitic surfaces with nanopatterned structures is regarded as one of the effective bottom-up techniques to tune their electronic properties towards electronics applications. Diazonium molecules have been often employed to covalently functionalize graphene and highly oriented pyrolytic graphite (HOPG) substrates. However, controlling the structure of the molecular adlayers is still challenging. In this contribution, we demonstrated an inconventional approach for covalent functionalization the HOPG surface by using mixture of 4-nitrobenzenediazonium (4-NBD) and 3,5-bis-tert-butylbenzenediazonium (3,5-TBD) molecules in which the former tends to polimezise and physisorb while the later chemically anchors on surface. The physisorbed features can be removed by washing with hot toluene and water. As a result, the HOPG surface is patterned in a quasi-periodic fashion. The efficiency of this development was verified by a combination of cyclic voltametry (CV) and atomic force microscopy (AFM) methods. This finding represents a convenient strategy for creating nanoconfined templates that might serve as nano-playgrounds for further supramolecular self-assembly and other on-surface reactions.

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50

Cook, T. E., C. C. Fulton, W. J. Mecouch, R. F. Davis, G. Lucovsky, and R. J. Nemanich. "Electronic Properties of GaN (0001) – Dielectric Interfaces." International Journal of High Speed Electronics and Systems 14, no. 01 (March 2004): 107–25. http://dx.doi.org/10.1142/s0129156404002260.

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The characteristics of clean n- and p-type GaN (0001) surfaces and the interface between this surface and SiO 2, Si 3 N 4, and HfO 2 have been investigated. Layers of SiO 2, Si3 N 4, or HfO 2 were carefully deposited to limit the reaction between the film and clean GaN surfaces. After stepwise deposition, the electronic states were measured with x-ray photoelectron spectroscopy (XPS) and ultraviolet photoemission spectroscopy (UPS). A valence band offset (VBO) of 2.0±0.2 eV with a conduction band offset (CBO) of 3.6±0.2 eV was determined for the GaN / SiO 2 interface. The large band offsets suggest SiO 2 is an excellent candidate for passivation of GaN . For the GaN / Si 3 N 4, interface, type II band alignment was observed with a VBO of -0.5±0.2 eV and a CBO of 2.4±0.2 eV . While Si3 N 4 should passivate n-type GaN surfaces, it may not be appropriate for p-type GaN surfaces. A VBO of 0.3±0.2 eV with a CBO of 2.1±0.2 eV was determined for the annealed GaN / HfO 2 interface. An instability was observed in the HfO 2 film, with energy bands shifting ~0.4 eV during a 650°C densification anneal. The electron affinity measurements via UPS were 3.0, 1.1, 1.8, and 2.9±0.1 eV for GaN , SiO 2, Si 3 N 4, and HfO 2 surfaces, respectively. The deduced band alignments were compared to the predictions of the electron affinity model and deviations were attributed to a change of the interface dipole. Interface dipoles contributed 1.6, 1.1 and 2.0±0.2 eV to the band alignment of the GaN / SiO 2, GaN / Si 3 N 4, and GaN / HfO 2 interfaces, respectively. It was noted that the existence of Ga-O bonding at the heterojunction could significantly affect the interface dipole, and consequently the band alignment in relation to the GaN .

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