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Journal articles on the topic 'B-N-doping'

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Author: Grafiati

Published: 1 April 2023

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1

Zongbao, Li, Li Yong, Wang Ying, and Wang xia. "Synergistic effect in B and N co-doped Ib-type diamond single crystal: A density function theory calculation." Canadian Journal of Physics 94, no. 9 (September 2016): 929–32. http://dx.doi.org/10.1139/cjp-2016-0073.

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Using the first principles density functional theory, diamond crystal doping with B or N atoms, and B/N with different ratios were investigated, based on previous experimental structure results. The formation energies were calculated while the most stable doped structures were obtained for the lowest energy. For comparison, the electronic structures and the micro-mechanism of the doping crystals were discussed. The electronic results show that the doping of N atom is prior to B while the symmetry B–N–B stable structure appears with the N:B = 1:2 doping ratio. And also, the absorption spectrum gives the same results with the experiment for the distinct redshift.

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2

Kunuku, Srinivasu, Mateusz Ficek, Aleksandra Wieloszynska, Magdalena Tamulewicz-Szwajkowska, Krzysztof Gajewski, Miroslaw Sawczak, Aneta Lewkowicz, Jacek Ryl, Tedor Gotszalk, and Robert Bogdanowicz. "Influence of B/N co-doping on electrical and photoluminescence properties of CVD grown homoepitaxial diamond films." Nanotechnology 33, no. 12 (December 28, 2021): 125603. http://dx.doi.org/10.1088/1361-6528/ac4130.

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Abstract Boron doped diamond (BDD) has great potential in electrical, and electrochemical sensing applications. The growth parameters, substrates, and synthesis method play a vital role in the preparation of semiconducting BDD to metallic BDD. Doping of other elements along with boron (B) into diamond demonstrated improved efficacy of B doping and exceptional properties. In the present study, B and nitrogen (N) co-doped diamond has been synthesized on single crystalline diamond (SCD) IIa and SCD Ib substrates in a microwave plasma-assisted chemical vapor deposition process. The B/N co-doping into CVD diamond has been conducted at constant N flow of N/C ∼ 0.02 with three different B/C doping concentrations of B/C ∼ 2500 ppm, 5000 ppm, 7500 ppm. Atomic force microscopy topography depicted the flat and smooth surface with low surface roughness for low B doping, whereas surface features like hillock structures and un-epitaxial diamond crystals with high surface roughness were observed for high B doping concentrations. KPFM measurements revealed that the work function (4.74–4.94 eV) has not varied significantly for CVD diamond synthesized with different B/C concentrations. Raman spectroscopy measurements described the growth of high-quality diamond and photoluminescence studies revealed the formation of high-density nitrogen-vacancy centers in CVD diamond layers. X-ray photoelectron spectroscopy results confirmed the successful B doping and the increase in N doping with B doping concentration. The room temperature electrical resistance measurements of CVD diamond layers (B/C ∼ 7500 ppm) have shown the low resistance value ∼9.29 Ω for CVD diamond/SCD IIa, and the resistance value ∼16.55 Ω for CVD diamond/SCD Ib samples.

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3

Huang, Yuanchao, Rong Wang, Naifu Zhang, Yiqiang Zhang, Deren Yang, and Xiaodong Pi. "Effect of hydrogen on the unintentional doping of 4H silicon carbide." Journal of Applied Physics 132, no. 15 (October 21, 2022): 155704. http://dx.doi.org/10.1063/5.0108726.

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High-purity semi-insulating (HPSI) 4H silicon carbide (4H-SiC) single crystals are critical semiconductor materials for fabricating GaN-based high-frequency devices. One of the major challenges for the growth of HPSI 4H-SiC single crystals is the unintentional doping of nitrogen (N) and boron (B). The addition of hydrogen has been supposed to mitigate unintentional doping. However, the underlying mechanism has not been well understood. In this work, the role of hydrogen in the growth of HPSI 4H-SiC single crystals is investigated by first-principles formation-energy calculations. We find that the addition of hydrogen significantly mitigates N doping while hardly affecting B doping. Once hydrogen is added, hydrogen may adsorb at the growing surface of 4H-SiC, leading to surface passivation. Since N can react with hydrogen to form stable NH3 (g), the chemical potential of N is reduced, so that the formation energy of N in 4H-SiC increases. Hence, the critical partial pressure of nitrogen required for the growth of HPSI 4H-SiC single crystals increases by two orders of magnitude. Moreover, we reveal that the adjustment of relative B and N doping concentrations has a substantial impact on the Fermi energy of HPSI 4H-SiC. When the doping concentration of N is higher than that of B, N interacts with carbon vacancies (VC) to pin the Fermi energy at Z1/2. When the doping concentration of B is higher than that of N, the Fermi energy is pinned at EH6/7. This explains that the resistivity of unintentionally doped HPSI 4H-SiC may vary.

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4

Al Ghifari, Alvin Dior, Edi Sanjaya, and Isnaeni Isnaeni. "Pengaruh Doping Nitrogen, Sulfur, dan Boron terhadap Spektrum Absorbansi dan Fotoluminesensi Karbon Dot Asam Sitrat." Al-Fiziya: Journal of Materials Science, Geophysics, Instrumentation and Theoretical Physics 2, no. 2 (December 31, 2019): 93–101. http://dx.doi.org/10.15408/fiziya.v2i2.11787.

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Telah dilakukan sintesis karbon dot dengan bahan asam sitrat dengan metode pemanasan microwave. Sampel yang dibuat adalah sampel murni dan sampel yang diberi doping. Doping yang digunakan adalah HNO3 untuk doping Nitrogen (N), Na2S2O5 untuk doping Sulfur (S), dan H3BO3 untuk doping Boron (B). Pengujian optik yang dilakukan adalah Absorbansi UV-Vis dan Fotoluminesensi. Sampel karbon dot asam sitrat tanpa doping diuji terlebih dahulu, kemudian karbon dot doping-N, doping-S, dan doping-B diuji. Hasil yang didapat berupa spektrum absorbansi yang merupakan daya serap gelombang sampel yang diuji, dan spektrum fotoluminesensi yang merupakan pendaran sampel yang diuji. Spektrum sebelum pendopingan dibandingkan dengan spektrum setelah pendopingan. Dilakukan analisis perubahan sumbu-x yaitu pergeseran panjang gelombang, dan sumbu-y yaitu kenaikan atau penurunan nilai absorbansi dan intensitas fotoluminesensi. Hasil absorbansi karbon dot asam sitrat murni memiliki dua buah puncak (peak) absorbansi. Pendopingan N dan S tidak mempengaruhi spektrum absorbansi secara signifikan, namun pendopingan B sangat mempengaruhinya pada puncak kedua dengan menggeser 40 nm ke kanan dan menurunkan nilai absorbansi 1,68. Sedangkan hasil fotoluminesensi karbon dot asam sitrat murni memiliki sebuah puncak pada panjang gelombang 502 nm dengan intensitas 758 a.u., atau pendarannya berada dalam daerah warna cyan. Pendopingan N, S, dan B dapat menggeser spektrum fotoluminesensi ke arah warna merah dan nilai terbesar adalah dengan doping S yaitu sebesar 32 nm.

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5

Kosaka, Hisashi, Yasuyuki Kaneno, and Takayuki Takasugi. "Ductilization of a Ni₃(Si,Ti) Intermetallic Alloy by Addition of Interstitial Type Elements." Advanced Materials Research 409 (November 2011): 321–26. http://dx.doi.org/10.4028/www.scientific.net/amr.409.321.

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The effect of a concomitant doping of interstitial type elements boron (B) and carbon (C), and boron (B) and nitrogen (N) on tensile properties of a Ni3(Si,Ti) intermetallic alloy was investigated in the temperature range between room temperature and 973 K. It was found that the concomitant doping of (C/B) and (N/B) remarkably improved the intermediate-temperature tensile elongation of the Ni3(Si,Ti) alloy compared with the simple doping of B or C. It was also shown that the fracture surface of the alloy doped with (C/B) and (N/B) exhibited the ductile transgranular fracture mode while that of the alloy doped with only B showed a brittle intergranular fracture mode at 773 K. These results clearly indicate that the concomitant doping of the interstitial type elements are useful for improving the intermediate-temperature tensile ductility of the Ni3(Si,Ti) alloy.

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6

Dong, Changshuai, Bin Meng, Jun Liu, and Lixiang Wang. "B ← N Unit Enables n-Doping of Conjugated Polymers for Thermoelectric Application." ACS Applied Materials & Interfaces 12, no. 9 (February 14, 2020): 10428–33. http://dx.doi.org/10.1021/acsami.9b21527.

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7

Huang, Jing-tao, Yong Liu, Zhong-hong Lai, Jin Hu, Fei Zhou, and Jing-chuan Zhu. "Electronic structure and optical properties of non-metallic modified graphene: a first-principles study." Communications in Theoretical Physics 74, no. 3 (March 1, 2022): 035501. http://dx.doi.org/10.1088/1572-9494/ac539f.

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Abstract In this paper, the electronic structure and stability of the intrinsic, B-, N-, Si-, S-doped graphene are studied based on first-principles calculations of density functional theory. Firstly, the intrinsic, B-, N-, Si-, S-doped graphene structures are optimized, and then the forming energy, band structure, density of states, differential charge density are analyzed and calculated. The results show that B- and Si-doped systems are p-type doping, while N is n-type doping. By comparing the forming energy, it is found that N atoms are more easily doped in graphene. In addition, for B-, N-, Si-doped systems, it is found that the doping atoms will open the band gap, leading to a great change in the band structure of the doping system. Finally, we systematically study the optical properties of the different configurations. By comparison, it is found that the order of light sensitivity in the visible region is as follows: S-doped> Si-doped> pure > B-doped > N-doped. Our results will provide theoretical guidance for the stability and electronic structure of non-metallic doped graphene.

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8

Tang, Lin, Ruifeng Yue, and Yan Wang. "N-type B-S co-doping and S doping in diamond from first principles." Carbon 130 (April 2018): 458–65. http://dx.doi.org/10.1016/j.carbon.2018.01.028.

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9

Türker, Lemi. "Substitutional doping of B, Al and N in C60 structure." Journal of Molecular Structure: THEOCHEM 593, no. 1-3 (September 2002): 149–53. http://dx.doi.org/10.1016/s0166-1280(02)00313-5.

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10

Redlich, Ph, J. Loeffler, P. M. Ajayan, J. Bill, F. Aldinger, and M. Rühle. "BCN nanotubes and boron doping of carbon nanotubes." Chemical Physics Letters 260, no. 3-4 (September 1996): 465–70. http://dx.doi.org/10.1016/0009-2614(96)00817-2.

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11

Miyazawa, Tetsuya, Takeshi Tawara, and Hidekazu Tsuchida. "Carrier Lifetime Control of 4H-SiC Epitaxial Layers by Boron Doping." Materials Science Forum 897 (May 2017): 51–54. http://dx.doi.org/10.4028/www.scientific.net/msf.897.51.

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An epitaxial growth technique for 4H-SiC with B doping was developed to control the carrier lifetimes of the epilayers. A linear relationship was observed between the B doping concentration and the flow rate of tri-ethyl-boron, which was used as the B doping source. A room temperature photoluminescence spectrum of a N-and B-doped epilayer showed a broad B-related peak at 2.37 eV instead of a band-edge luminescence, which indicates that the carrier recombination path was changed by the B doping. The minority carrier lifetime decreased (< 30 ns at 250°C) with increasing B doping concentration. The thermal stability of the short carrier lifetime was compared with a conventional carrier lifetime reduction method, namely an electron irradiation technique. After thermal annealing at 1700°C, the carrier lifetime of the electron irradiated epilayer recovered while that of the B-doped epilayer remained, indicating that the carrier lifetime controlled by the B doping technique was more stable against the thermal processes.

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12

Xu, Chunyan, Mingfeng Zhu, Huiling Zheng, Xiaobo Du, Wenquan Wang, and Yu Yan. "Stability, electronic structure and magnetic properties of vacancy and nonmetallic atom-doped buckled arsenene: first-principles study." RSC Advances 6, no. 49 (2016): 43794–801. http://dx.doi.org/10.1039/c6ra00032k.

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13

TSUYUKI, HIROYOSHI, TOMOHIRO SHIIBASHI, SHOICHI SAKAMOTO, and MITSUYOSHI TOMIYA. "EFFECTS OF SUBSTITUTIONAL DOPING IN ELECTRONIC TRANSPORT PROPERTIES OF CARBON NANOTUBES." International Journal of Modern Physics B 27, no. 26 (September 20, 2013): 1350157. http://dx.doi.org/10.1142/s0217979213501579.

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We have numerically investigated electronic transport properties in single-walled carbon nanotubes (SWCNTs) doped with boron (B) and nitrogen (N) substitutional impurities. Our calculations are performed by the ab initio density functional theory (DFT) and the nonequilibrium Green's function (NEGF) approach. We show that the electronic transmissions are moderated after the doping on both metallic and semiconducting CNTs. In B and N codoping nanotubes, depending on the arrangements of B and N substitutions, electronic and transport properties have been also modified. Calculating from electronic transmissions under bias, I–V characteristics of doped CNTs are demonstrated. In our simulations, we find that the substituting impurities in the semiconducting CNT raise the conductivity regardless of p- or n-type doping, whereas the conductivity of metallic CNTs is reduced by doping.

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14

Lazar, Petr, Radek Zbořil, Martin Pumera, and Michal Otyepka. "Chemical nature of boron and nitrogen dopant atoms in graphene strongly influences its electronic properties." Phys. Chem. Chem. Phys. 16, no. 27 (2014): 14231–35. http://dx.doi.org/10.1039/c4cp01638f.

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15

Sun, Qingya, Xinfang Zhang, Ruonan Liu, Shaofeng Shen, Fan Wu, and Aming Xie. "Tuning the Dielectric and Microwaves Absorption Properties of N-Doped Carbon Nanotubes by Boron Insertion." Nanomaterials 11, no. 5 (April 29, 2021): 1164. http://dx.doi.org/10.3390/nano11051164.

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It is of great significance to regulate the dielectric parameters and microstructure of carbon materials by elemental doping in pursuing microwave absorption (MA) materials of high performance. In this work, the surface electronic structure of N-doped CNTs was tuned by boron doping, in which the MA performance of CNTs was improved under the synergistic action of B and N atoms. The B,N-doped carbon nanotubes (B,N-CNTs) exhibited excellent MA performance, where the value of minimum reflection loss was −40.04 dB, and the efficient absorption bandwidth reached 4.9 GHz (10.5–15.4 GHz). Appropriate conductance loss and multi-polarization loss provide the main contribution to the MA of B,N-CNTs. This study provides a novel method for the design of CNTs related MA materials.

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16

Lu, T. Y., B. R. Huang, Z. Q. Wen, L. T. Huang, X. P. Wei, and Z. G. Zou. "Influence of structural, electronic and optical properties of boron and nitrogen doping in tetragonal PbTiO3: insight from first-principles." Digest Journal of Nanomaterials and Biostructures 17, no. 3 (June 2022): 715–30. http://dx.doi.org/10.15251/djnb.2022.173.715.

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The structural, electronic and optical properties of intrinsic, B- and N-doped tetragonal PbTiO3 are investigated by first-principles calculations. After doping with B (N) atom, the stability of the system decreases, but it is still thermodynamically stable. B-doped (N-doped) PbTiO3 appear new B-2p (N-2p) impurity bands near Fermi level, reducing the bandwidth from 2.02eV to 0.56eV (0.43eV). Imaginary part of dielectric function has the largest peak at the photon energy of 5.81 eV, which originates from the transition of electrons from the occupied O-2p VB states to the unoccupied Ti-3d CB states. The static refractive index of B- and N-doped PbTiO3 are larger than that of PbTiO3. B-doped (N-doped) PbTiO3 can increase the light absorption capacity of near-infrared wavelengths and visible light, and energy loss in the visible light range is very small, indicating that Band N-doping are expected to improve the optical properties of PbTiO3.

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17

Tang, Chenqing, and Gongchun Li. "Impact of benzimidazole functional groups on the n-doping properties of benzimidazole derivatives." Open Chemistry 20, no. 1 (January 1, 2022): 840–48. http://dx.doi.org/10.1515/chem-2022-0202.

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Abstract n-Dopants play a crucial role in improving organic electronic devices through controlled doping of organic semiconductors. Benzimidazoline-based dopants have been reported as one of the best solution-processed n-type dopant precursors. In this study, two benzimidazoline-based dopants (BIBDTO and BBIBDTO) were prepared using benzo[1,2-b:4,5-b′]dithiophene as the 2-Ar unit, and their n-doping properties on the fullerene derivative PTEG-2 as the host material were carried out. For BIBDTO and BBIBDTO, respectively, the temperature at which 5% weight loss was achieved was 229 and 265°C. By comparing the ultraviolet-visible absorption spectroscopy, cyclic voltammetry, and density functional theory calculated data, it is found that BBIBDTO has a higher energy level, which is more favorable for charge transfer. Additionally, both the oxidative titration experiments and conductivity characterization of the dopants showed that BBIBDTO was more advantageous at low doping concentrations, and the BBIBDTO-doped PTEG-2 films obtained a conductivity of 0.15 S cm−1 at 10 mol% doping concentration. However, at high dopant concentrations, the dopant volume increases, potentially disrupting the microstructure. The highest conductivity of 0.29 S cm–1 was obtained at a BIBDTO doping concentration of 15 mol%. This study delves into the effect of benzimidazole functional groups on the doping performance of benzimidazoline-based dopant molecules, providing insight into designing novel efficient n-type dopant molecules and further selecting the type of dopant for various doping systems.

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18

Garg, Priyanka, Indrani Choudhuri, Arup Mahata, and Biswarup Pathak. "Band gap opening in stanene induced by patterned B–N doping." Physical Chemistry Chemical Physics 19, no. 5 (2017): 3660–69. http://dx.doi.org/10.1039/c6cp07505c.

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19

Xie, Zhi, Qiaoling Li, Xingkai Peng, Xuewei Wang, Lingli Guo, Xinghua Zhang, Zunming Lu, Xiaojing Yang, Xiaofei Yu, and Lanlan Li. "Promoting interfacial charge transfer by B/N co-doping enables efficient ORR catalysis of carbon-encapsulated Fe₂N." Journal of Materials Chemistry A 10, no. 8 (2022): 4191–99. http://dx.doi.org/10.1039/d1ta10352k.

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B/N co-doping carbon shell encapsulated Fe2N nanoparticles to catalyze ORR. Pyridinic-N and C–N–B sites are active sites to facilitate electron traverse from the Fe2N to the carbon shell, and tailor the electronic properties of the carbon layer towards high ORR activity.

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20

Li, Shipu, Shiwei Lin, Jianjun Liao, Nengqian Pan, Danhong Li, and Jianbao Li. "Nitrogen-Doped TiO2Nanotube Arrays with Enhanced Photoelectrochemical Property." International Journal of Photoenergy 2012 (2012): 1–7. http://dx.doi.org/10.1155/2012/794207.

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N-doped TiO2nanotube arrays were prepared by electrochemical anodization in glycerol electrolyte, followed by electrochemical deposition in NH4Cl solution. An orthogonal experiment was used to optimize the doping conditions. Electrolyte concentration, reaction voltage, and reaction time were the main factors to influence the N-doping effect which was the determinant of the visible range photoresponse. The optimal N-doping conditions were determined as follows: reaction voltage is 3 V, reaction time is 2 h, and electrolyte concentration is 0.5 M. The maximal photocurrent enhanced ratio was 30% under white-light irradiation. About 58% improvement of photocatalytic efficiency was achieved in the Rhodamine B degradation experiment by N doping. The kinetic constant of the N-doped TNT arrays sample was almost twice higher than that of the undoped sample. Further analysis by X-ray photoelectron spectroscopy supported that electrochemical deposition is a simple and efficient method for N doping into TiO2nanotube arrays.

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21

Tanaka, Daiki, Hiroaki Kurokawa, Satoshi Kamiyama, Tetsuya Takeuchi, Motoaki Iwaya, and Isamu Akasaki. "Study on N and B Doping by Closed Sublimation Growth Using Separated Ta Crucible." Materials Science Forum 963 (July 2019): 34–37. http://dx.doi.org/10.4028/www.scientific.net/msf.963.34.

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Boron (B) doping sources and crucible materials for stable, reproducible and high concentration B doping in fluorescent SiC (f-SiC) were investigated. When a Ta crucible was used with BN powder as a B doping source were used, B doping did not occur owing to too low C/Si ratio. On the other hand, when a C crucible and suitable Ta components inside the crucible were used, a high B concentration of 1.58 × 1019 cm-3 was obtained, owing to the high C/Si ratio. The results indicate that a C crucible with optimal Ta components and BN powder are suitable for high concentration B doping.

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22

Saha, Bapan, and Pradip Kr Bhattacharyya. "B–Hb⋯π interaction in borane–graphene complexes: coronene as a case study." New Journal of Chemistry 41, no. 12 (2017): 5040–54. http://dx.doi.org/10.1039/c7nj00057j.

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23

GARG, ISHA, KEYA DHARAMVIR, V. K. JINDAL, and HITESH SHARMA. "A FIRST-PRINCIPLE INVESTIGATION OF BORON- AND NITROGEN-DOPED HETEROFULLERENES." International Journal of Nanoscience 10, no. 01n02 (February 2011): 29–33. http://dx.doi.org/10.1142/s0219581x11007430.

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A systematic study of structural, electronic and vibrational properties of boron- and nitrogen-doped heterofullerenes has been performed. N and B doping lead to the structural deformation, and the dopant has a tendency to occupy a single position in a pentagon and two positions in a hexagon which are not adjacent. B -substitution produces clusters of greater thermodynamic stability than N substitution. The C–N and C–B bond lengths lie in the range of 1.40–1.44 Å and 1.53–1.57 Å for hexagon–hexagon (6, 6) and 1.39–1.46 Å and 1.55–1.60 Å at pentagon–hexagon (5, 6) interfaces, respectively. The Mulliken charge analysis shows a charge transfer of -0.30 to -0.45 electrons from N to C atoms; B atom act as electron acceptors with charge gain ranging between -0.59 to -0.70 electrons. N - and B -doping in fullerene molecules present an interesting way to alter electronic and chemical properties of the C 60 molecule for useful device applications.

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24

MAJIDI, ROYA. "EFFECT OF DOPING ON THE ELECTRONIC PROPERTIES OF GRAPHYNE." Nano 08, no. 06 (November 18, 2013): 1350060. http://dx.doi.org/10.1142/s1793292013500604.

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We have used density functional theory to study the effect of doping on the electronic properties of graphyne. The graphyne with alpha type has been considered since it is analogous to graphene. The electronic properties of graphynes containing B , N or O impurity have been compared with those of pure graphyne. It is found that the electronic properties of alpha graphyne change from semimetal to semiconductor by doping. The B -doped graphyne becomes a p-type semiconductor, while N -doped and O -doped graphynes are n-type semiconductors. Our results provide possibility of opening an energy gap in graphyne as required for fabricating high-performance nanoelectronic devices based on graphyne.

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25

Song, Yue, Xin Yan, Xia Zhang, Xiao Long Lv, Jun Shuai Li, Yong Qing Huang, and Xiao Min Ren. "Growth and Characterization of Radial pn Junction Gaas Nanowire by MOCVD." Advanced Materials Research 457-458 (January 2012): 165–69. http://dx.doi.org/10.4028/www.scientific.net/amr.457-458.165.

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Radial pn-junction GaAs nanowires were fabricated and investigated in detail. These nanowires were grown on GaAs (111)B substrate by metal-organic chemical vapor deposition via Au-catalyzed vapor-liquid-solid mechanism. Two types of nanowire p-n junctions were fabricated by growing a n(p)-doped GaAs shell outside a p(n) GaAs core. P-type doping was provided by diethyl zinc, while silane was introduced for n-type doping. The morphology, crystal structure and doping characteristics were investigated by FESEM, TEM and EDS. The results showed that both the two structures were of good morphology and both dopants were successfully incorporated into the nanowires.

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26

Chen, Dan, Shien Pei, Zhishun He, Haibo Shao, Jianming Wang, Kai Wang, Yong Wang, and Yanxian Jin. "High Active PdSn Binary Alloyed Catalysts Supported on B and N Codoped Graphene for Formic Acid Electro-Oxidation." Catalysts 10, no. 7 (July 7, 2020): 751. http://dx.doi.org/10.3390/catal10070751.

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A series of PdSn binary catalysts with varied molar ratios of Pd to Sn are synthesized on B and N dual-doped graphene supporting materials. The catalysts are characterized by X-ray diffraction (XRD) and Transmission electron microscopy (TEM). Formic acid electro-oxidation reaction is performed on these catalysts, and the results reveal that the optimal proportion of Pd:Sn is 3:1. X-ray photoelectron spectroscopy (XPS) measurements show that when compared with 3Pd1Sn/graphene, B and N co-doping into the graphene sheet can tune the electronic structure of graphene, favoring the formation of small-sized metallic nanoparticles with good dispersion. On the other hand, when compared with the monometallic counterparts, the incorporation of Sn can generate oxygenated species that help to remove the intermediates, exposing more active Pd sites. Moreover, the electrochemical tests illustrate that 3Pd1Sn/BN-G catalyst with a moderate amount of Sn exhibits the best catalytic activity and stability on formic acid electro-oxidation, owing to the synergistic effect of the Sn doping and the B, N co-doping graphene substrate.

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27

Pham, Thi Tan, Thanh Ngoc Pham, Viorel Chihaia, Quang Anh Vu, Thuat T. Trinh, Trung Thanh Pham, Le Van Thang, and Do Ngoc Son. "How do the doping concentrations of N and B in graphene modify the water adsorption?" RSC Advances 11, no. 32 (2021): 19560–68. http://dx.doi.org/10.1039/d1ra01506k.

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28

Kim, Hyo Seok, Han Seul Kim, Seong Sik Kim, and Yong-Hoon Kim. "Atomistic mechanisms of codoping-induced p- to n-type conversion in nitrogen-doped graphene." Nanoscale 6, no. 24 (2014): 14911–18. http://dx.doi.org/10.1039/c4nr05024j.

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29

Wu Xue-Wei, Wu Da-Jian, and Liu Xiao-Jun. "Effects of B(N, F) doping on optical properties of TiO2 nanoparticles." Acta Physica Sinica 59, no. 7 (2010): 4788. http://dx.doi.org/10.7498/aps.59.4788.

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30

Cui, Peng, and Yuan Xue. "B/N-doping-induced non-radiative relaxation dynamics in graphene quantum dots." Diamond and Related Materials 127 (August 2022): 109160. http://dx.doi.org/10.1016/j.diamond.2022.109160.

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31

Порціна, Марія Вікторівна. "Effect of laser doping of Nb, B, N, Ni on improving properties." Technology audit and production reserves 3, no. 2(5) (September 18, 2012): 53–54. http://dx.doi.org/10.15587/2312-8372.2012.4764.

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32

Chen, L. N., F. P. OuYang, S. S. Ma, X. Z. Wu, J. Xiao, and H. Xu. "First-principles investigation on B/N co-doping of metallic carbon nanotubes." Physics Letters A 374, no. 42 (September 2010): 4343–48. http://dx.doi.org/10.1016/j.physleta.2010.08.015.

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Muhich, Christopher L., Jay Y. Westcott, Thomas Fuerst, Alan W. Weimer, and Charles B. Musgrave. "Increasing the Photocatalytic Activity of Anatase TiO2through B, C, and N Doping." Journal of Physical Chemistry C 118, no. 47 (November 14, 2014): 27415–27. http://dx.doi.org/10.1021/jp508882m.

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34

Yuan, Jixiang, Enjun Wang, Yongmei Chen, Wensheng Yang, Jianghong Yao, and Yaan Cao. "Doping mode, band structure and photocatalytic mechanism of B–N-codoped TiO2." Applied Surface Science 257, no. 16 (June 2011): 7335–42. http://dx.doi.org/10.1016/j.apsusc.2011.03.139.

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35

WEI, JIANWEI, HUI ZENG, LICHUN PU, JUNWU LIANG, HUIFANG HU, and PING PENG. "THE EFFECTS OF CO-DOPING OF B AND N ON THE ELECTRONIC TRANSPORT OF SINGLE-WALLED CARBON NANOTUBES." Modern Physics Letters B 25, no. 14 (June 10, 2011): 1211–18. http://dx.doi.org/10.1142/s0217984911026218.

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Based on first-principle calculation, the geometry and electronic transport properties of the boron and nitrogen co-doping single-walled carbon nanotubes are investigated by using density functional theory combined with non-equilibrium Green's functions. The results show that the BN atoms energetically tend to form covalent bond of BN along axis in the nanotubes. In contrast to solely B or N doping, the co-doping do not generate accepter or donor subbands near the Fermi level. The co-doping give rise to the reduction of band gap in semiconducting (10, 0) tube and, furthermore, introduces the band gap to the metallic (5, 5) tube.

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36

Ma, Ying, Xin-tong Zhang, Zi-sheng Guan, Ya-an Cao, and Jian-nian Yao. "Effects of zinc(II) and iron(III) doping of titania films on their photoreactivity to decompose rhodamine B." Journal of Materials Research 16, no. 10 (October 2001): 2928–33. http://dx.doi.org/10.1557/jmr.2001.0402.

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The heterogeneous photocatalytic oxidation of rhodamine B in aqueous solution containing pure or zinc (iron)-doped titania films has been studied. N-deethylation of rhodamine B was accelerated by iron(III) and zinc(II) doping as compared with pure titania film. It is shown that improvement of electron transfer from dye molecules to the film may be responsible for the high N-deethylation rate for iron-doped (0.5 mol%) film, while for zinc-doped (20 mol%) film, high surface roughness may be the main reason. In addition, both iron and zinc doping brought a new shallow trap to the intragap meaning that the surface defects had increased after doping; this is a possible reason doped films present relative low photoreactivity to catalyze the direct degradation of dye molecules.

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37

Zhou, Liujiang, Z. F. Hou, Bo Gao, and Thomas Frauenheim. "Doped graphenes as anodes with large capacity for lithium-ion batteries." Journal of Materials Chemistry A 4, no. 35 (2016): 13407–13. http://dx.doi.org/10.1039/c6ta04350j.

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To understand the chemical doping effect on the lithium (Li) storage of graphene, we have performed first-principles calculations to study the adsorption and diffusion of Li adatoms on boron (B)- and nitrogen (N)-doped graphenes, which include individual and paired B (and N) dopants in graphene.

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38

Wassner, Maximilian, Markus Eckardt, Andreas Reyer, Thomas Diemant, Michael S. Elsaesser, R. Jürgen Behm, and Nicola Hüsing. "Synthesis of amorphous and graphitized porous nitrogen-doped carbon spheres as oxygen reduction reaction catalysts." Beilstein Journal of Nanotechnology 11 (January 2, 2020): 1–15. http://dx.doi.org/10.3762/bjnano.11.1.

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Amorphous and graphitized nitrogen-doped (N-doped) carbon spheres are investigated as structurally well-defined model systems to gain a deeper understanding of the relationship between synthesis, structure, and their activity in the oxygen reduction reaction (ORR). N-doped carbon spheres were synthesized by hydrothermal treatment of a glucose solution yielding carbon spheres with sizes of 330 ± 50 nm, followed by nitrogen doping via heat treatment in ammonia atmosphere. The influence of a) varying the nitrogen doping temperature (550–1000 °C) and b) of a catalytic graphitization prior to nitrogen doping on the carbon sphere morphology, structure, elemental composition, N bonding configuration as well as porosity is investigated in detail. For the N-doped carbon spheres, the maximum nitrogen content was found at a doping temperature of 700 °C, with a decrease of the N content for higher temperatures. The overall nitrogen content of the graphitized N-doped carbon spheres is lower than that of the amorphous carbon spheres, however, also the microporosity decreases strongly with graphitization. Comparison with the electrocatalytic behavior in the ORR shows that in addition to the N-doping, the microporosity of the materials is critical for an efficient ORR.

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Ullah, Saif, Akhtar Hussain, and Fernando Sato. "Rectangular and hexagonal doping of graphene with B, N, and O: a DFT study." RSC Advances 7, no. 26 (2017): 16064–68. http://dx.doi.org/10.1039/c6ra28837e.

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40

Fu, Gang, Xiaozhuo Song, Siwei Zhao, and Jiaxu Zhang. "Synergistic Effects of B-F/B-S and Nitrogen Vacancy Co-Doping on g-C3N4 and Photocatalytic CO2 Reduction Mechanisms: A DFT Study." Molecules 27, no. 21 (November 6, 2022): 7611. http://dx.doi.org/10.3390/molecules27217611.

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Nonmetallic co-doping and surface hole construction are simple and efficient strategies for improving the photocatalytic activity and regulating the electronic structure of g-C3N4. Here, the g-C3N4 catalysts with B-F or B-S co-doping combined with nitrogen vacancies (Nv) are designed. Compared to the pristine g-C3N4, the direction of the excited electron orbit for the B-F-co-doped system is more matching (N2pz→C2pz), facilitating the separation of electrons and holes. Simultaneously, the introduced nitrogen vacancy can further reduce the bandgap by generating impurity states, thus improving the utilization rate of visible light. The doped S atoms can also narrow the bandgap of the B-S-Nv-co-doped g-C3N4, which originates from the p-orbital hybridization between C, N, and S atoms, and the impurity states are generated by the introduction of N vacancies. The doping of B-F-Nv and B-S-Nv exhibits a better CO2 reduction activity with a reduced barrier for the rate-determining step of around 0.2 eV compared to g-C3N4. By changing F to S, the origin of the rate-determining step varies from *CO2→*COOH to *HCHO→*OCH3, which eventually leads to different products of CH3OH and CH4, respectively.

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41

Byzynski, Gabriela, Caue Ribeiro, and Elson Longo. "Blue to Yellow Photoluminescence Emission and Photocatalytic Activity of Nitrogen Doping in TiO2Powders." International Journal of Photoenergy 2015 (2015): 1–12. http://dx.doi.org/10.1155/2015/831930.

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The defects caused by doping are important for understanding the increased photocatalytic activities of TiO2:N in organic reactions and in the evaluation of OH radical production after doping. TiO2:N was therefore synthesized using a modified polymeric method and N doping was performed by calcination with urea. The resulting powders were characterized using field emission scanning electron microscopy, X-ray diffraction, diffuse reflectance spectroscopy, Raman spectroscopy, Fourier transformation infrared spectroscopy, and photoluminescence emission spectroscopy (PL). N doping did not alter the morphology of the nanoparticles, and the anatase phase predominated, with the retention of the rutile phase. The band gap values, superficial areas, and crystallite sizes of the powders decreased after doping. The PL results showed an additional energy level in the TiO2:N band gap structure as a result of TiO2lattice defects caused by doping. At low N contents, the powders showed continuous emissions from the blue region to the yellow region and a high N content shifted the PL emissions to the red region. These results suggest that the use of these powders could increase the efficiencies of solar cells and water-splitting processes. The photocatalytic activity of the powders under UVC illumination was confirmed for different organic dye molecules. The OH radical production did not change extensively after doping, as shown by experiments with terephthalic acid, and higher photocatalytic efficiencies in Rhodamine-B degradation under UVC illumination were achieved using the doped samples.

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42

Yu, Jianyuan, Yingeng Wang, Yan Huang, Xiuwen Wang, Jing Guo, Jingkai Yang, and Hongli Zhao. "Structural and electronic properties of SnO2 doped with non-metal elements." Beilstein Journal of Nanotechnology 11 (September 3, 2020): 1321–28. http://dx.doi.org/10.3762/bjnano.11.116.

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Crystal structure and electronic properties of SnO2 doped with non-metal elements (F, S, C, B, and N) were studied using first-principles calculations. The theoretical results show that doping of non-metal elements cannot change the structure of SnO2 but result in a slight expansion of the lattice volume. The most obvious finding from the analysis is that F-doped SnO2 has the lowest defect binding energy. The doping with B and S introduced additional defect energy levels within the forbidden bandgap, which improved the crystal conductivity. The Fermi level shifts up due to the doping with B, F, and S, while the Fermi level of SnO2 doped with C or N has crossed the impurity level. The Fermi level of F-doped SnO2 is inside the conduction band, and the doped crystal possesses metallicity. The optical properties of SnO2 crystals doped with non-metal elements were analyzed and calculated. The SnO2 crystal doped with F had the highest reflectivity in the infrared region, and the reflectance of the crystals doped with N, C, S, and B decreased sequentially. Based on this theoretical calculations, F-doped SnO2 is found to be the best photoelectric material for preparing low-emissivity coatings.

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43

Chen, Liang, Jianrui Feng, Haihui Zhou, Chaopeng Fu, Guichang Wang, Liming Yang, Chenxi Xu, Zhongxue Chen, Wenji Yang, and Yafei Kuang. "Hydrothermal preparation of nitrogen, boron co-doped curved graphene nanoribbons with high dopant amounts for high-performance lithium sulfur battery cathodes." Journal of Materials Chemistry A 5, no. 16 (2017): 7403–15. http://dx.doi.org/10.1039/c7ta01265a.

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44

Yamada-Kaneta, Hiroshi, Satoru Komatsu, Shotaro Baba, Yuta Nagai, Mitsuhiro Akatsu, Yuichi Nemoto, and Terutaka Goto. "Effect of Nitrogen Doping on Vacancy State in Silicon Crystals Observed by Low-Temperature Ultrasonic Measurements." Materials Science Forum 725 (July 2012): 217–20. http://dx.doi.org/10.4028/www.scientific.net/msf.725.217.

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For the B-doped silicon crystals grown with and without N-doping, we measured the temperature dependence of the elastic constant in low-temperature region, to examine whether the N-doping annihilates the elastic softening caused by the gap-states of the isolated single vacancy. We have found that the elastic softening clearly observed for the N-free crystals is not observed for the N-doped ones, suggesting that the gap-states of the vacancies causing the elastic softening are destroyed by the N-doping. This is consistent with the model of Abe [T. Abe, J. Crystal Growth, 327 (2011) 1] in which the nitrogen molecule (N-N pair) occupies the vacancy to destroy its original gap-states. We have further observed that the N-doped silicon, which exhibits no softening in its as-grown state, exhibits the softening after the short-time annealing. This suggests that during the annealing the N-N pair is thermally activated to jump off the lattice site leaving the vacancy.

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45

Chen, Guangjun, Lei Gan, Huihui Xiong, and Haihui Zhang. "Density Functional Theory Study of B, N, and Si Doped Penta-Graphene as the Potential Gas Sensors for NH3 Detection." Membranes 12, no. 1 (January 8, 2022): 77. http://dx.doi.org/10.3390/membranes12010077.

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Designing a high-performance gas sensor to efficiently detect the hazardous NH3 molecule is beneficial to air monitoring and pollution control. In this work, the first-principles calculations were employed to investigate the adsorption structures, electronic characteristics, and gas sensing properties of the pristine and B-, N-, P-, Al-, and Si-doped penta-graphene (PG) toward the NH3, H2S, and SO2 molecules. The results indicate that the pristine PG is insensitive to those toxic gases due to the weak adsorption strength and long adsorption distance. Nevertheless, the doping of B, N, Al, and Si (B and Al) results in the transition of NH3 (H2S and SO2) adsorption from physisorption to chemisorption, which is primarily ascribed to the large charge transfer and strong orbital hybridizations between gas molecules and doping atoms. In addition, NH3 adsorption leads to the remarkable variation of electrical conductivity for the B-, N-, and Si-doped PG, and the adsorption strength of NH3 on the B-, N-, and Si-doped PG is larger than that of H2S and SO2. Moreover, the chemically adsorbed NH3 molecule on the N-, B-, and Si-doped PG can be effectively desorbed by injecting electrons into the systems. Those results shed light on the potential application of PG-based nanosheets as reusable gas sensors for NH3 detection.

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46

Zhang, Wenjie, Yuxuan Liu, and Hongliang Xin. "Sol-gel Preparation of Hollow Spherical x%B-TiO2 Photocatalyst: The Effect of Boron Content on RBR X-3B Decoloration." Current Nanoscience 14, no. 3 (April 18, 2018): 209–15. http://dx.doi.org/10.2174/1573413713666171117160154.

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Background: The potential of applying TiO2-based materials has been ascertained in both wastewater and polluted air. Boron is proven to be an effective dopant to promote the activity of TiO2 in our previous work. The density of hollow material is little larger than water so that the hollow photocatalyst can suspend in wastewater under stirring or aeration. Methods: The graphical spheres were prepared from glucose using hydrothermal method. The hollow spherical x%B-TiO2 was synthesized through a sol-gel route, using tetrabutyl titanate and tributyl borate in the precursor. The materials were characterized by X-ray diffraction, scanning electron microscope, infrared spectrum, X-ray photoelectron spectroscopy, and N2 adsorption-desorption techniques. Photocatalytic degradation of RBR X-3B dye was studied to show the activity of the x%B-TiO2 materials. Results: Anatase TiO2 phase forms in all the x%B-TiO2 samples despite the difference in boron content. An absolute Ti4+ oxidation state exists in the x%B-TiO2, which is hardly affected by the doped boron. XPS analysis proves the formation of B-Ti-O structure in anatase TiO2 lattice. BET surface area increases with rising boron doping content in the hollow spherical x%B-TiO2 samples. Photocatalytic activity of TiO2 is enhanced after doping boron. The photocatalytic efficiency on RBR X- 3B degradation reaches the maximum value when n(B)/n(Ti) is 8%. After five photocatalytic cycles, decoloration efficiency on 8%B-TiO2 is as much as 80% of the initial value. Conclusion: A continuous expansion of TiO2 crystal happens with increasing boron content. The Ti4+ oxidation state of titanium in the hollow spherical material is not changed after doping boron. BET surface area of the hollow spherical x%B-TiO2 increases with rising boron doping content. The hollow spherical 8%B-TiO2 has satisfactory performs for recycling and lifetime.

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47

Wang, Lilin, Dongqiang Zhu, Jingwen Chen, Yongsheng Chen, and Wei Chen. "Enhanced adsorption of aromatic chemicals on boron and nitrogen co-doped single-walled carbon nanotubes." Environmental Science: Nano 4, no. 3 (2017): 558–64. http://dx.doi.org/10.1039/c6en00590j.

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48

NADERI, F., M. R. MOMENI, and F. A. SHAKIB. "THEORETICAL STUDY OF HIGHLY DOPED HETEROFULLERENES EVOLVED FROM THE D6h SYMMETRY C36 CAGE." Journal of Theoretical and Computational Chemistry 12, no. 07 (November 2013): 1350067. http://dx.doi.org/10.1142/s0219633613500673.

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The structural stabilities and electronic properties of singlet and triplet states C 24X12 heterofullerenes where X = B , Al , C , Si , N , and P are probed at the B3LYP/6-31+G* level of theory. Vibrational frequency calculations show that all of the systems are true minima. The calculated binding energies of heterofullerenes show C 24 B 12 and C 24 N 12 as the most stable heterofullerenes by 6.10 eV/atom and 5.63 eV/atom, respectively. While B , Al , N and P doping increase the conductivity of fullerene through decreasing its HOMO–LUMO gap, doping Si enhance its stability against electronic excitations via increasing the HOMO–LUMO gap. High charge transfer on the surfaces of our stable heterofullerenes, especially C 24 Al 12 followed by C 24 Si 12 and C 24 P 12, provokes further investigations on their possible application for hydrogen storage.

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YOGESWARI, M., and G. KALAPANA. "AB INITIO ELECTRONIC STRUCTURE CALCULATIONS OF HALF-METALLIC FERROMAGNETISM IN CALCIUM CHALCOGENIDES DOPED WITH B, C AND N." Modern Physics Letters B 25, no. 18 (July 20, 2011): 1537–48. http://dx.doi.org/10.1142/s0217984911026383.

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Self-consistent ab initio calculations were carried out to study the structural, electronic and magnetic properties of nine ternary compounds Ca 4 XA 3 ( X = B , C and N ; A = S , Se and Te ). The calculations were performed by using tight-binding linear muffin tin orbital (TB-LMTO) method within the local density approximation (LDA). The calculations reveal that half-metallic ferromagnetism can be obtained for C - and N -doping with the integer magnetic moment of 2.00 μ B and 1.00 μ B per cell. However, B substitution does not induce magnetism in CaS and CaSe systems, but it produces ferromagnetism in CaTe system with magnetic moment of 2.67 μ B per cell. Moreover C - and N -doping enhance the stable ferromagnetic state in calcium chalcogenide systems. Spin-dependent electronic band structure, total and partial densities of state calculations demonstrate that localized magnetic moments substantially come from impurity atoms. Half-metallic ferromagnetism predominately originates from spin-polarization of electrons in 2p orbital states of C and N atoms. In addition, equilibrium lattice constant, bulk modulus, atomic local magnetic moments, half-metallic gap and robustness of half-metallicity have been calculated.

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Zhang, Qi, Haixia Zhong, Can Chen, Juexian Cao, Liwen Yang, and Xiaolin Wei. "Bonding–antibonding state transition induces multiple electron modulations toward oxygen reduction reaction electrocatalysis." New Journal of Chemistry 44, no. 20 (2020): 8191–97. http://dx.doi.org/10.1039/d0nj00660b.

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