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Artículos de revistas sobre el tema "Van der Waals Hybrid"

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Autor: Grafiati
Publicado: 6 de septiembre de 2023

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1

Wang, Haizhen, Jiaqi Ma y Dehui Li. "Two-Dimensional Hybrid Perovskite-Based van der Waals Heterostructures". Journal of Physical Chemistry Letters 12, n.º 34 (20 de agosto de 2021): 8178–87. http://dx.doi.org/10.1021/acs.jpclett.1c02290.

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2

Idrees, M., H. U. Din, R. Ali, G. Rehman, T. Hussain, C. V. Nguyen, Iftikhar Ahmad y B. Amin. "Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures". Physical Chemistry Chemical Physics 21, n.º 34 (2019): 18612–21. http://dx.doi.org/10.1039/c9cp02648g.

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3

Mondal, Chiranjit, Sourabh Kumar y Biswarup Pathak. "Topologically protected hybrid states in graphene–stanene–graphene heterojunctions". Journal of Materials Chemistry C 6, n.º 8 (2018): 1920–25. http://dx.doi.org/10.1039/c7tc05212j.

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4

Shukla, Vivekanand, Yang Jiao, Carl M. Frostenson y Per Hyldgaard. "vdW-DF-ahcx: a range-separated van der Waals density functional hybrid". Journal of Physics: Condensed Matter 34, n.º 2 (1 de noviembre de 2021): 025902. http://dx.doi.org/10.1088/1361-648x/ac2ad2.

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Abstract Hybrid density functionals replace a fraction of an underlying generalized-gradient approximation (GGA) exchange description with a Fock-exchange component. Range-separated hybrids (RSHs) also effectively screen the Fock-exchange component and thus open the door for characterizations of metals and adsorption at metal surfaces. The RSHs are traditionally based on a robust GGA, such as PBE (Perdew J P et al 1996 Phys. Rev. Lett. 77 3865), for example, as implemented in the HSE design (Heyd J et al 2003 J. Chem. Phys. 118 8207). Here we define an analytical-hole (Henderson T M et al 2008 J. Chem. Phys. 128 194105) consistent-exchange RSH extension to the van der Waals density functional (vdW-DF) method (Berland K et al 2015 Rep. Prog. Phys. 78 066501), launching vdW-DF-ahcx. We characterize the GGA-type exchange in the vdW-DF-cx version (Berland K and Hyldgaard P 2014 Phys. Rev. B 89 035412), isolate the short-ranged exchange component, and define the new vdW-DF hybrid. We find that the performance vdW-DF-ahcx compares favorably to (dispersion-corrected) HSE for descriptions of bulk (broad molecular) properties. We also find that it provides accurate descriptions of noble-metal surface properties, including CO adsorption.
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5

Zheng, Zhikun, Xianghui Zhang, Christof Neumann, Daniel Emmrich, Andreas Winter, Henning Vieker, Wei Liu, Marga Lensen, Armin Gölzhäuser y Andrey Turchanin. "Hybrid van der Waals heterostructures of zero-dimensional and two-dimensional materials". Nanoscale 7, n.º 32 (2015): 13393–97. http://dx.doi.org/10.1039/c5nr03475b.

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6

Alam, Qaisar, S. Muhammad, M. Idrees, Nguyen V. Hieu, Nguyen T. T. Binh, C. Nguyen y Bin Amin. "First-principles study of the electronic structures and optical and photocatalytic performances of van der Waals heterostructures of SiS, P and SiC monolayers". RSC Advances 11, n.º 24 (2021): 14263–68. http://dx.doi.org/10.1039/d0ra10808a.

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7

Pierucci, Debora, Aymen Mahmoudi, Mathieu Silly, Federico Bisti, Fabrice Oehler, Gilles Patriarche, Frédéric Bonell et al. "Evidence for highly p-type doping and type II band alignment in large scale monolayer WSe2/Se-terminated GaAs heterojunction grown by molecular beam epitaxy". Nanoscale 14, n.º 15 (2022): 5859–68. http://dx.doi.org/10.1039/d2nr00458e.

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8

Zhang, Wei y Lifa Zhang. "Electric field tunable band-gap crossover in black(blue) phosphorus/g-ZnO van der Waals heterostructures". RSC Advances 7, n.º 55 (2017): 34584–90. http://dx.doi.org/10.1039/c7ra06097a.

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9

Sun, Cuicui y Meili Qi. "Hybrid van der Waals heterojunction based on two-dimensional materials". Journal of Physics: Conference Series 2109, n.º 1 (1 de noviembre de 2021): 012012. http://dx.doi.org/10.1088/1742-6596/2109/1/012012.

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Abstract Since the discovery of graphene, two-dimensional (2D) layered materials have always been the focus of material research. The layers of 2D materials are covalent bonds, and the layers are weakly bonded to adjacent layers through van der Waals (vdW) interactions. Since any dangling-bond-free surface could be combined with another material through vdW forces, the concept can be extended. This can refer to the integration of 2D materials with any other non-2D materials through non-covalent interactions. The emerging mixed-dimensional (2D+nD, where n is 0, 1 or 3) heterostructure devices has been studied and represents a wider range of vdW heterostructures. New electronic devices and optoelectronic devices based on such heterojunctions have unique functions. Therefore, this article depicts the research progress of (2D+nD, where n is 0, 1 or 3) vdW heterojunctions based on 2D materials.
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10

Orgiu, Emanuele. "(Invited) Hybrid Van Der Waals Heterostructures: From Fundamentals to Applications". ECS Meeting Abstracts MA2021-01, n.º 12 (30 de mayo de 2021): 592. http://dx.doi.org/10.1149/ma2021-0112592mtgabs.

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11

Lakhina, Olga y Eric S. Swanson. "Hybrid meson potentials and the gluonic van der Waals force". Physics Letters B 582, n.º 3-4 (marzo de 2004): 172–78. http://dx.doi.org/10.1016/j.physletb.2004.01.011.

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12

Orgiu, Emanuele. "(Invited) Hybrid Van Der Waals Heterostructures: From Fundamentals to Applications". ECS Meeting Abstracts MA2020-01, n.º 8 (1 de mayo de 2020): 741. http://dx.doi.org/10.1149/ma2020-018741mtgabs.

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13

Esquivel-Sirvent, Raul. "Finite-Size Effects of Casimir–van der Waals Forces in the Self-Assembly of Nanoparticles". Physics 5, n.º 1 (21 de marzo de 2023): 322–30. http://dx.doi.org/10.3390/physics5010024.

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Casimir–van der Waals forces are important in the self-assembly processes of nanoparticles. In this paper, using a hybrid approach based on Lifshitz theory of Casimir–van der Waals interactions and corrections due to the shape of the nanoparticles, it is shown that for non-spherical nanoparticles, the usual Hamaker approach overestimates the magnitude of the interaction. In particular, the study considers nanoplates of different thicknesses, nanocubes assembled with their faces parallel to each other, and tilted nanocubes, where the main interaction is between edges.
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14

Quhe, Ruge, Yangyang Wang, Meng Ye, Qiaoxuan Zhang, Jie Yang, Pengfei Lu, Ming Lei y Jing Lu. "Black phosphorus transistors with van der Waals-type electrical contacts". Nanoscale 9, n.º 37 (2017): 14047–57. http://dx.doi.org/10.1039/c7nr03941g.

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15

Wang, Biao, Xukai Luo, Junli Chang, Xiaorui Chen, Hongkuan Yuan y Hong Chen. "Efficient charge separation and visible-light response in bilayer HfS2-based van der Waals heterostructures". RSC Advances 8, n.º 34 (2018): 18889–95. http://dx.doi.org/10.1039/c8ra03047b.

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16

Chen, Guoping, Lok Kumar Shrestha y Katsuhiko Ariga. "Zero-to-Two Nanoarchitectonics: Fabrication of Two-Dimensional Materials from Zero-Dimensional Fullerene". Molecules 26, n.º 15 (30 de julio de 2021): 4636. http://dx.doi.org/10.3390/molecules26154636.

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Nanoarchitectonics of two-dimensional materials from zero-dimensional fullerenes is mainly introduced in this short review. Fullerenes are simple objects with mono-elemental (carbon) composition and zero-dimensional structure. However, fullerenes and their derivatives can create various types of two-dimensional materials. The exemplified approaches demonstrated fabrications of various two-dimensional materials including size-tunable hexagonal fullerene nanosheet, two-dimensional fullerene nano-mesh, van der Waals two-dimensional fullerene solid, fullerene/ferrocene hybrid hexagonal nanosheet, fullerene/cobalt porphyrin hybrid nanosheet, two-dimensional fullerene array in the supramolecular template, two-dimensional van der Waals supramolecular framework, supramolecular fullerene liquid crystal, frustrated layered self-assembly from two-dimensional nanosheet, and hierarchical zero-to-one-to-two dimensional fullerene assembly for cell culture.
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17

Park, Seo Yun, Yeon Hoo Kim, Seon Yong Lee, Woonbae Sohn, Jung Eun Lee, Do Hong Kim, Young-Seok Shim et al. "Highly selective and sensitive chemoresistive humidity sensors based on rGO/MoS2 van der Waals composites". Journal of Materials Chemistry A 6, n.º 12 (2018): 5016–24. http://dx.doi.org/10.1039/c7ta11375g.

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18

DOBSON, J. F. "ELECTRON DENSITY FUNCTIONAL THEORY". International Journal of Modern Physics B 13, n.º 05n06 (10 de marzo de 1999): 511–23. http://dx.doi.org/10.1142/s0217979299000412.

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A brief summary is given of electronic density functional theory, including recent developments: generalized gradient methods, hybrid functionals, time dependent density functionals and excited states, van der Waals energy functionals.
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19

Rehman, Gul, S. A. Khan, B. Amin, Iftikhar Ahmad, Li-Yong Gan y Muhammad Maqbool. "Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr2CT2 (T = O, F) with MoSe2 and WSe2". Journal of Materials Chemistry C 6, n.º 11 (2018): 2830–39. http://dx.doi.org/10.1039/c7tc05963a.

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Based on (hybrid) first-principles calculations, material properties (structural, electronic, vibrational, optical, and photocatalytic) of van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated.
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20

Santos, Elton J. G., Declan Scullion, Ximo S. Chu, Duo O. Li, Nathan P. Guisinger y Qing Hua Wang. "Rotational superstructure in van der Waals heterostructure of self-assembled C60 monolayer on the WSe2 surface". Nanoscale 9, n.º 35 (2017): 13245–56. http://dx.doi.org/10.1039/c7nr03951d.

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Hybrid van der Waals (vdW) heterostructures composed of two-dimensional (2D) layered materials and self-assembled organic molecules are promising systems for electronic and optoelectronic applications with enhanced properties and performance.
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21

Chen, Yuxuan, Xinguo Ma, Di Li, Huihu Wang y Chuyun Huang. "Mechanism of enhancing visible-light photocatalytic activity of BiVO4via hybridization of graphene based on a first-principles study". RSC Advances 7, n.º 8 (2017): 4395–401. http://dx.doi.org/10.1039/c6ra25721f.

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The interface properties of the hybrid graphene/BiVO4(001) heterojunction were investigated by first-principle calculations incorporating semiempirical dispersion-correction schemes to describe correctly van der Waals interactions.
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22

Ernandes, Cyrine, Lama Khalil, Hugo Henck, Meng-Qiang Zhao, Julien Chaste, Fabrice Oehler, Alan T. Charlie Johnson et al. "Strain and Spin-Orbit Coupling Engineering in Twisted WS2/Graphene Heterobilayer". Nanomaterials 11, n.º 11 (31 de octubre de 2021): 2921. http://dx.doi.org/10.3390/nano11112921.

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The strain in hybrid van der Waals heterostructures, made of two distinct two-dimensional van der Waals materials, offers an interesting handle on their corresponding electronic band structure. Such strain can be engineered by changing the relative crystallographic orientation between the constitutive monolayers, notably, the angular misorientation, also known as the “twist angle”. By combining angle-resolved photoemission spectroscopy with density functional theory calculations, we investigate here the band structure of the WS2/graphene heterobilayer for various twist angles. Despite the relatively weak coupling between WS2 and graphene, we demonstrate that the resulting strain quantitatively affects many electronic features of the WS2 monolayers, including the spin-orbit coupling strength. In particular, we show that the WS2 spin-orbit splitting of the valence band maximum at K can be tuned from 430 to 460 meV. Our findings open perspectives in controlling the band dispersion of van der Waals materials.
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23

Liu, Yibo y Juewen Liu. "Hybrid nanomaterials of WS2 or MoS2 nanosheets with liposomes: biointerfaces and multiplexed drug delivery". Nanoscale 9, n.º 35 (2017): 13187–94. http://dx.doi.org/10.1039/c7nr04199c.

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24

Gao, Guoping, Yan Jiao, Fengxian Ma, Yalong Jiao, Eric Waclawik y Aijun Du. "Carbon nanodot decorated graphitic carbon nitride: new insights into the enhanced photocatalytic water splitting from ab initio studies". Physical Chemistry Chemical Physics 17, n.º 46 (2015): 31140–44. http://dx.doi.org/10.1039/c5cp05512a.

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Density functional theory calculations reveal that hybrid carbon nanodots and graphitic carbon nitride can form a type-II van der Waals heterojunction, leading to significant reduction of band gap and enhanced visible light response.
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25

Akram, Bilal, Bing Ni y Xun Wang. "Van der Waals Integrated Hybrid POM‐Zirconia Flexible Belt‐Like Superstructures". Advanced Materials 32, n.º 2 (27 de noviembre de 2019): 1906794. http://dx.doi.org/10.1002/adma.201906794.

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26

Zhang, Lixiu, Bing Lu, Yuhou Wu, Junhai Wang, Xinyue Zhang, Liyan Wang y Dongyang Xi. "Molecular dynamics simulation and experimental study on the lubrication of graphene additive films". Proceedings of the Institution of Mechanical Engineers, Part J: Journal of Engineering Tribology 234, n.º 12 (10 de enero de 2020): 1957–72. http://dx.doi.org/10.1177/1350650119899213.

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Friction between silicon nitride (Si3N4) and bearing steel (GCr15) affects the hybrid bearing performance. The effects of graphene as an additive in n-hexadecane (C16H34) lubricating oil on the lubricating properties of a Si3N4-GCr15 friction pair were studied. The effects of pressure and shear velocity on the coefficient of friction and friction force were probed experimentally, while the changes in the van der Waals energy, shear stress, and thickness of the solid film in the lubrication area were simulated by molecular dynamics methods. Graphene additives increased the van der Waals energy and thickness of the solid film in the lubrication region, while reducing the shear stress of the Si3N4-GCr15 friction pair, coefficient of friction, and friction force. Furthermore, the lower the overall shearing velocity, the lower was the van der Waals energy and shear stress, and the thicker was the solid film. Finally, as the pressure and shear velocity increased, graphene exerted a greater influence on the lubricating properties of the Si3N4-GCr15 friction pair.
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27

YANG, PING, XIALONG LI, YANFANG ZHAO, HAIYING YANG, SHUTING WANG y JIANMING YANG. "INVESTIGATION FOR MOLECULAR ATTRACTION IMPACT BETWEEN CONTACTING SURFACES IN MICRO-GEARS". International Journal of Modern Physics B 27, n.º 27 (15 de octubre de 2013): 1350150. http://dx.doi.org/10.1142/s0217979213501506.

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The aim of this research work is to provide a systematic method to perform molecular attraction impact between contacting surfaces in micro-gear train. This method is established by integrating involute profile analysis and molecular dynamics simulation. A mathematical computation of micro-gear involute is presented based on geometrical properties, Taylor expression and Hamaker assumption. In the meantime, Morse potential function and the cut-off radius are introduced with a molecular dynamics simulation. So a hybrid computational method for the Van Der Waals force between the contacting faces in micro-gear train is developed. An example is illustrated to show the performance of this method. The results show that the change of Van Der Waals force in micro-gear train has a nonlinear characteristic with parameters change such as the modulus of the gear and the tooth number of gear etc. The procedure implies a potential feasibility that we can control the Van Der Waals force by adjusting the manufacturing parameters for gear train design.
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28

Cai, Baofang, Huan Yin, Tingting Huo, Jun Ma, Zengfeng Di, Ming Li, Nantao Hu, Zhi Yang, Yafei Zhang y Yanjie Su. "Semiconducting single-walled carbon nanotube/graphene van der Waals junctions for highly sensitive all-carbon hybrid humidity sensors". Journal of Materials Chemistry C 8, n.º 10 (2020): 3386–94. http://dx.doi.org/10.1039/c9tc06586e.

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29

He, Chunhui, Qian Zhang, Tingwei Gao, Chenguang Liu, Zhenyu Chen, Cezhou Zhao, Chun Zhao, Richard J. Nichols, Yannick J. Dappe y Li Yang. "Charge transport in hybrid platinum/molecule/graphene single molecule junctions". Physical Chemistry Chemical Physics 22, n.º 24 (2020): 13498–504. http://dx.doi.org/10.1039/d0cp01774d.

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The single molecule conductance of hybrid platinum/alkanedithiol/graphene junctions has been investigated with a focus on understanding the influence of employing two very different contact types, namely the relatively weak van der Waals coupling at the graphene interface and the strong bond dipole at the Pt–S interface.
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30

Singh, Kangujam Priyokumar y Mahbubur Rahman Mollah. "Bianchi type III cosmological model with hybrid scale factor in the presence of Van der Waals fluid in Lyra manifold". International Journal of Modern Physics A 33, n.º 35 (20 de diciembre de 2018): 1850207. http://dx.doi.org/10.1142/s0217751x1850207x.

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The search for the existence of Lyra manifold in a hybrid universe interacting with Van der Waals fluid using Bianchi type III metric is presented in this paper. To find the exact cosmological solutions, we use certain physical relations between the metric potentials and the average scale factor is assumed to be [Formula: see text] (see Ref. 1) describing the hybrid character of scale factor with the generation of a model of transitioning phase from early decelerating to the present accelerating universe. In this model, when we investigate further about the role of the Van der Waals fluid with Lyra geometry, interestingly, we found that this universe behaves as one containing with dark energy and at the late stage a part of the dark energy behaves as phantom type. This part being generated by the Lyra manifold itself may be taken as a source of dark energy. Some physical as well as geometrical aspects of the model universe are also presented.
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31

Sett, Shaili, Aparna Parappurath, Navkiranjot Kaur Gill, Neha Chauhan y Arindam Ghosh. "Engineering sensitivity and spectral range of photodetection in van der Waals materials and hybrids". Nano Express 3, n.º 1 (21 de enero de 2022): 014001. http://dx.doi.org/10.1088/2632-959x/ac46b9.

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Abstract Exploration of van der Waals heterostructures in the field of optoelectronics has produced photodetectors with very high bandwidth as well as ultra-high sensitivity. Appropriate engineering of these heterostructures allows us to exploit multiple light-to-electricity conversion mechanisms, ranging from photovoltaic, photoconductive to photogating processes. These mechanisms manifest in different sensitivity and speed of photoresponse. In addition, integrating graphene-based hybrid structures with photonic platforms provides a high gain-bandwidth product, with bandwidths ≫1 GHz. In this review, we discuss the progression in the field of photodetection in 2D hybrids. We emphasize the physical mechanisms at play in diverse architectures and discuss the origin of enhanced photoresponse in hybrids. Recent developments in 2D photodetectors based on room temperature detection, photon-counting ability, integration with Si and other pressing issues, that need to be addressed for these materials to be integrated with industrial standards have been discussed.
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32

Lai, Shen, Seongjae Byeon, Sung Kyu Jang, Juho Lee, Byoung Hun Lee, Jin-Hong Park, Yong-Hoon Kim y Sungjoo Lee. "HfO2/HfS2 hybrid heterostructure fabricated via controllable chemical conversion of two-dimensional HfS2". Nanoscale 10, n.º 39 (2018): 18758–66. http://dx.doi.org/10.1039/c8nr06020g.

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We demonstrate that HfO2, a high-K dielectric, can be prepared on the top surface of 2D HfS2 through plasma oxidation, which results in a heterostructure composed of a 2D van der Waals semiconductor and its insulating native oxide.
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33

Hu, Zhao, Hongyang Zhao, Zhenxiang Cheng, Jianxu Ding, Han Gao, Yibo Han, Shengao Wang et al. "van der Waals force layered multiferroic hybrid perovskite (CH3NH3)2CuCl4 single crystals". Physical Chemistry Chemical Physics 22, n.º 7 (2020): 4235–39. http://dx.doi.org/10.1039/c9cp05976h.

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In inorganic–organic perovskites, the three-dimensional arrangement of the organic group results in more subtle balance of charge, spin and space, thereby providing an attractive route toward new multiferroics.
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34

Correa, Julián, Pedro Orellana y Mónica Pacheco. "Optoelectronic Properties of Van Der Waals Hybrid Structures: Fullerenes on Graphene Nanoribbons". Nanomaterials 7, n.º 3 (20 de marzo de 2017): 69. http://dx.doi.org/10.3390/nano7030069.

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35

Roy, Kallol, Tanweer Ahmed, Harshit Dubey, T. Phanindra Sai, Ranjit Kashid, Shruti Maliakal, Kimberly Hsieh, Saquib Shamim y Arindam Ghosh. "Number-Resolved Single-Photon Detection with Ultralow Noise van der Waals Hybrid". Advanced Materials 30, n.º 2 (22 de noviembre de 2017): 1704412. http://dx.doi.org/10.1002/adma.201704412.

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36

You, Lu, Fucai Liu, Hongsen Li, Yuzhong Hu, Shuang Zhou, Lei Chang, Yang Zhou et al. "In-Plane Ferroelectricity in Thin Flakes of Van der Waals Hybrid Perovskite". Advanced Materials 30, n.º 51 (17 de octubre de 2018): 1803249. http://dx.doi.org/10.1002/adma.201803249.

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37

Rosul, Md Golam, Doeon Lee, David H. Olson, Naiming Liu, Xiaoming Wang, Patrick E. Hopkins, Kyusang Lee y Mona Zebarjadi. "Thermionic transport across gold-graphene-WSe2 van der Waals heterostructures". Science Advances 5, n.º 11 (noviembre de 2019): eaax7827. http://dx.doi.org/10.1126/sciadv.aax7827.

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Solid-state thermionic devices based on van der Waals structures were proposed for nanoscale thermal to electrical energy conversion and integrated electronic cooling applications. We study thermionic cooling across gold-graphene-WSe2-graphene-gold structures computationally and experimentally. Graphene and WSe2 layers were stacked, followed by deposition of gold contacts. The I-V curve of the structure suggests near-ohmic contact. A hybrid technique that combines thermoreflectance and cooling curve measurements is used to extract the device ZT. The measured Seebeck coefficient, thermal and electrical conductance, and ZT values at room temperatures are in agreement with the theoretical predictions using first-principles calculations combined with real-space Green’s function formalism. This work lays the foundation for development of efficient thermionic devices.
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38

Ferjani, Hela, Youssef Ben Smida y Yarub Al-Douri. "First-Principles Calculations to Investigate the Effect of Van der Waals Interactions on the Crystal and Electronic Structures of Tin-Based 0D Hybrid Perovskites". Inorganics 10, n.º 10 (26 de septiembre de 2022): 155. http://dx.doi.org/10.3390/inorganics10100155.

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The electronic structures of four tin-based 0D hybrid perovskites ((NH3(CH2)2C6H5)2[SnCl6], (C6H10N2)[SnCl6], (C9H14N)2[SnCl6], and (C8H12N)2[SnCl6]) were determined by the DFT method employing the pseudopotential plane wave as implemented in the CASTEP code, and the first transition in each compound has been investigated based on the partial density states and dielectric function. According to the structural properties, incorporating organic cations with the appropriate structure, shape, and strong H-bonding functionality into hybrid perovskite crystals is very beneficial for preventing ion migration and thus enhances the efficiency of hybrid perovskite-based devices. Based on those properties employing the DFT+D method for the dispersion force, the effect of Van der Waals interaction on electronic structure was explained based on the nature of the first electronic transition. The similarity between the experimental and optimized structure was investigated by using a Bilbao crystallographic server. The study of optical properties shows that the Van der Waals interactions have a slight effect on the energy level of the curves. However, the profiles of curves are conserved. The absorption curves of the researched compounds are elaborated.
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39

Zhou, Congcong, Xiaodan Li y Taotao Hu. "Structural and Electronic Properties of Heterostructures Composed of Antimonene and Monolayer MoS2". Nanomaterials 10, n.º 12 (27 de noviembre de 2020): 2358. http://dx.doi.org/10.3390/nano10122358.

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Antimonene is found to be a promising material for two-dimensional optoelectronic equipment due to its broad band gap and high carrier mobility. The van der Waals heterostructure, as a unique structural unit for the study of photoelectric properties, has attracted great attention. By using ab initio density functional theory with van der Waals corrections, we theoretically investigated the structural and electronic properties of the heterostructures composed of antimonene and monolayer MoS2. Our results revealed that the Sb/MoS2 hetero-bilayer is an indirect semiconductor with type-II band alignment, which implies the spatial separation of photogenerated electron–hole pairs. Due to the weak van der Waals interlayer interactions between the adjacent sheets of the hetero-bilayer systems, the band structures of isolated antimonene and monolayer MoS2 are preserved. In addition, a tunable band gap in Sb/MoS2 hetero-bilayer can be realized by applying in-plane biaxial compressing/stretching. When antimonene and monolayer MoS2 are stacked into superlattices, the indirect semiconductors turn into direct semiconductors with the decreased band gaps. Our results show that the antimonene-based hybrid structures are good candidate structures for photovoltaic devices.
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40

Tang, Qianying, Fang Zhong, Qing Li, Jialu Weng, Junzhe Li, Hangyu Lu, Haitao Wu et al. "Infrared Photodetection from 2D/3D van der Waals Heterostructures". Nanomaterials 13, n.º 7 (24 de marzo de 2023): 1169. http://dx.doi.org/10.3390/nano13071169.

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An infrared photodetector is a critical component that detects, identifies, and tracks complex targets in a detection system. Infrared photodetectors based on 3D bulk materials are widely applied in national defense, military, communications, and astronomy fields. The complex application environment requires higher performance and multi-dimensional capability. The emergence of 2D materials has brought new possibilities to develop next-generation infrared detectors. However, the inherent thickness limitations and the immature preparation of 2D materials still lead to low quantum efficiency and slow response speeds. This review summarizes 2D/3D hybrid van der Waals heterojunctions for infrared photodetection. First, the physical properties of 2D and 3D materials related to detection capability, including thickness, band gap, absorption band, quantum efficiency, and carrier mobility, are summarized. Then, the primary research progress of 2D/3D infrared detectors is reviewed from performance improvement (broadband, high-responsivity, fast response) and new functional devices (two-color detectors, polarization detectors). Importantly, combining low-doped 3D and flexible 2D materials can effectively improve the responsivity and detection speed due to a significant depletion region width. Furthermore, combining the anisotropic 2D lattice structure and high absorbance of 3D materials provides a new strategy in high-performance polarization detectors. This paper offers prospects for developing 2D/3D high-performance infrared detection technology.
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41

Dizon, Joseph B. y Erin R. Johnson. "van der Waals potential energy surfaces from the exchange-hole dipole moment dispersion model". Canadian Journal of Chemistry 94, n.º 12 (diciembre de 2016): 1049–56. http://dx.doi.org/10.1139/cjc-2016-0215.

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The potential energy surfaces (PESs) of 28 simple van der Waals complexes, each consisting of a rare-gas (Rg) atom interacting with a linear molecule, are calculated using the exchange-hole dipole moment (XDM) dispersion model in conjunction with three base density functionals (HFPBE, PW86PBE, and a commensurate hybrid functional). Results are compared with literature coupled-cluster reference data. The quality of the computed PESs is assessed based on the positions of the global minima and the corresponding binding energies. Only the hybrid functional is found to provide generally reliable PESs. Dispersion-corrected HFPBE strongly underestimates the equilibrium intermolecular separations and predicts different global minima than the reference PESs for Rg–HCl, Rg–HBr, and two of the Rg–HCN complexes. Analysis of the binding-energy errors reveals that the performance of HFPBE degrades as the size of the Rg atoms increase down the group, while the performance of PW86PBE is significantly worse for strongly-polar molecules. PW86PBE, and to a lesser extent the hybrid, strongly overbind Kr–HF due to charge-transfer error. Despite this, the XDM-corrected hybrid functional displays the best overall error statistics and provides binding energies to within ca. 10 cm–1 of the coupled-cluster reference data at a greatly reduced computational cost.
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42

Yu, Xianbo, Guangyu Zhao, Canlong Wu, Huihuang Huang, Chao Liu, Xiaojie Shen, Ming Wang, Xiaoming Bai y Naiqing Zhang. "Constructing anion vacancy-rich MoSSe/G van der Waals heterostructures for high-performance Mg–Li hybrid-ion batteries". Journal of Materials Chemistry A 9, n.º 40 (2021): 23276–85. http://dx.doi.org/10.1039/d1ta07787b.

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Anion vacancies riched MoSSe and graphene van der Waals heterostructures can reduce the ion diffusion barriers and increase the adsorption energy, thereby greatly enhancing the ion diffusion rate and suppressing the rapid voltage drop in discharge.
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43

Gao, Xu, Yanqing Shen, Yanyan Ma, Shengyao Wu y Zhongxiang Zhou. "ZnO/g-GeC van der Waals heterostructure: novel photocatalyst for small molecule splitting". Journal of Materials Chemistry C 7, n.º 16 (2019): 4791–99. http://dx.doi.org/10.1039/c9tc00423h.

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44

Laref, Slimane, Bin Wang, Xin Gao y Takashi Gojobori. "Computational Studies of Auto-Active van der Waals Interaction Molecules on Ultra-Thin Black-Phosphorus Film". Molecules 28, n.º 2 (9 de enero de 2023): 681. http://dx.doi.org/10.3390/molecules28020681.

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Using the van der Waals density functional theory, we studied the binding peculiarities of favipiravir (FP) and ebselen (EB) molecules on a monolayer of black phosphorene (BP). We systematically examined the interaction characteristics and thermodynamic properties in a vacuum and a continuum, solvent interface for active drug therapy. These results illustrate that the hybrid molecules are enabled functionalized two-dimensional (2D) complex systems with a vigorous thermostability. We demonstrate in this study that these molecules remain flat on the monolayer BP system and phosphorus atoms are intact. It is inferred that the hybrid FP+EB molecules show larger adsorption energy due to the van der Waals forces and planar electrostatic interactions. The changes in Gibbs free energy at different surface charge fluctuations and temperatures imply that the FP and EB are allowed to adsorb from the gas phase onto the 2D film at high temperatures. Thereby, the results unveiled beneficial inhibitor molecules on two dimensional BP nanocarriers, potentially introducing a modern strategy to enhance the development of advanced materials, biotechnology, and nanomedicine.
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45

Hu, Yunsheng, Yihua Bai, Qing Zhang y Yuanjie Yang. "Electrically controlled molecular fingerprint retrieval with van der Waals metasurface". Applied Physics Letters 121, n.º 14 (3 de octubre de 2022): 141701. http://dx.doi.org/10.1063/5.0111940.

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Polaritons in two-dimensional van der Waals (vdW) materials possess extreme light confinement, which have emerged as a potential platform for next-generation biosensing and infrared spectroscopy. Here, we propose an ultra-thin and electric tunable graphene/hexagonal boron nitride/graphene metasurface for detecting molecular fingerprints over a broad spectrum. The vdW metasurface supports hybrid plasmon–phonon polariton resonance with high-quality factor (Q > 120) and electrically controlled broadband spectra tunability from 6.5 to 7 μm. After coating a thin layer of bio-molecular (e.g., CBP) on top of the metasurface, the molecular absorption signatures can be readout at multiple spectral points and, thus, achieve broadband fingerprint retrieval of bio-molecules. Additionally, our electric tunable metasurface works as an integrated graphene-based field-effect transistor device, without the need of multiple resonance generators such as angle-resolved or pixelated dielectric metasurfaces for broadband spectra scanning, thereby paving the way for highly sensitive, miniaturized, and electrically addressed biosensing and infrared spectroscopy.
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46

Shim, Hyewon, Yunjeong Hwang, Sung Gu Kang y Naechul Shin. "Orientation-Dependent Conversion of VLS-Grown Lead Iodide Nanowires into Organic-Inorganic Hybrid Perovskites". Nanomaterials 11, n.º 1 (16 de enero de 2021): 223. http://dx.doi.org/10.3390/nano11010223.

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In this study, we demonstrate Sn-assisted vapor-liquid-solid (VLS) growth of lead iodide (PbI2) nanowires with van der Waals layered crystal structure and subsequent vapor-phase conversion into methylammonium lead iodide (CH3NH3PbI3) perovskites. Our systematic microscopic investigations confirmed that the VLS-grown PbI2 nanowires display two major growth orientations of [0001] and [1¯21¯0], corresponding to the stacking configurations of PbI2 layers to the nanowire axis (transverse for [0001] vs. parallel for [1¯21¯0]). The resulting difference in the sidewall morphologies was correlated with the perovskite conversion, where [0001] nanowires showed strong localized conversion at top and bottom, as opposed to [1¯21¯0] nanowires with an evenly distributed degree of conversion. An ab initio energy calculation suggests that CH3NH3I preferentially diffuses and intercalates into (112¯0) sidewall facets parallel to the [1¯21¯0] nanowire axis. Our results underscore the ability to control the crystal structures of van der Waals type PbI2 in nanowire via the VLS technique, which is critical for the subsequent conversion process into perovskite nanostructures and corresponding properties.
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47

Hajian, Hodjat, Ivan D. Rukhlenko, George W. Hanson y Ekmel Ozbay. "Hybrid surface plasmon polaritons in graphene coupled anisotropic van der Waals material waveguides". Journal of Physics D: Applied Physics 54, n.º 45 (23 de agosto de 2021): 455102. http://dx.doi.org/10.1088/1361-6463/ac1bd5.

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48

Jiao, Yang, Elsebeth Schröder y Per Hyldgaard. "Extent of Fock-exchange mixing for a hybrid van der Waals density functional?" Journal of Chemical Physics 148, n.º 19 (21 de mayo de 2018): 194115. http://dx.doi.org/10.1063/1.5012870.

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49

Jariwala, Deep, Sarah L. Howell, Kan-Sheng Chen, Junmo Kang, Vinod K. Sangwan, Stephen A. Filippone, Riccardo Turrisi, Tobin J. Marks, Lincoln J. Lauhon y Mark C. Hersam. "Hybrid, Gate-Tunable, van der Waals p–n Heterojunctions from Pentacene and MoS2". Nano Letters 16, n.º 1 (18 de diciembre de 2015): 497–503. http://dx.doi.org/10.1021/acs.nanolett.5b04141.

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Chen, Zhizhong, Yiping Wang, Xin Sun, Yuwei Guo, Yang Hu, Esther Wertz, Xi Wang, Hanwei Gao, Toh-Ming Lu y Jian Shi. "Van Der Waals Hybrid Perovskite of High Optical Quality by Chemical Vapor Deposition". Advanced Optical Materials 5, n.º 21 (25 de agosto de 2017): 1700373. http://dx.doi.org/10.1002/adom.201700373.

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