Ab Initio Study of the Electronic Properties of a Silicene Anode Subjected to Transmutation Doping
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Ab Initio Study of the Electronic Properties of a Silicene Anode Subjected to Transmutation Doping
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| Автор |
Galashev, A. Y.
Vorob’ev, A. S. |
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| Тематика |
BAND GAP
BOND LENGTH AND ENERGY FIRST-PRINCIPLE CALCULATIONS GRAPHITE MULTILAYER SUBSTRATES NICKEL NITROGEN SILICENE SPECTRUM OF ELECTRONIC STATES TRANSMUTATION DOPING CALCIUM GRAPHITE LITHIUM ION MAGNESIUM PHOSPHORUS POTASSIUM SILICON DERIVATIVE SODIUM ZINC ION LITHIUM SILICON AB INITIO CALCULATION ADSORPTION ARTICLE CHEMICAL REACTION CONTROLLED STUDY DELITHIATION DENSITY DENSITY FUNCTIONAL THEORY DIFFUSION COEFFICIENT ELECTRIC CONDUCTIVITY HYBRIDIZATION ION CONDUCTANCE LITHIATION MOLECULAR DYNAMICS MOLECULAR WEIGHT CHEMISTRY ELECTRODE ELECTRONICS ELECTRODES ELECTRONICS GRAPHITE IONS LITHIUM SILICON |
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| Описание |
In the present work, the electronic properties of doped silicene located on graphite and nickel substrates were investigated by first-principles calculations method. The results of this modeling indicate that the use of silicene as an anode material instead of bulk silicon significantly improves the characteristics of the electrode, increasing its resistance to cycling and significantly reducing the volume expansion during lithiation. Doping of silicene with phosphorus, in most cases, increases the electrical conductivity of the anode active material, creating conditions for increasing the rate of battery charging. In addition, moderate doping with phosphorus increases the strength of silicene. The behavior of the electronic properties of doped one- and two-layer silicene on a graphite substrate was studied depending on its number and arrangement of phosphorus atoms. The influence of the degree of doping with silicene/Ni heterostructure on its band gap was investigated. We considered the single adsorption of Li, Na, K, and Mg atoms and the polyatomic adsorption of lithium on free-standing silicene. © 2023 by the authors.
122020100205-5, FUME-2022-0005; Ministry of Education and Science of the Russian Federation, Minobrnauka This work was executed in the frame of the scientific theme of Institute of High-Temperature Electrochemistry UB RAS, number FUME-2022-0005, registration number 122020100205-5 and supported by the Ministry of Education and Science of the Russian Federation. |
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| Дата |
2024-04-05T16:15:23Z
2024-04-05T16:15:23Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/publishedVersion |
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| Идентификатор |
Galashev, AY & Vorob’ev, AS 2023, 'Ab Initio Study of the Electronic Properties of a Silicene Anode Subjected to Transmutation Doping', International Journal of Molecular Sciences, Том. 24, № 3, стр. 2864. https://doi.org/10.3390/ijms24032864
Galashev, A. Y., & Vorob’ev, A. S. (2023). Ab Initio Study of the Electronic Properties of a Silicene Anode Subjected to Transmutation Doping. International Journal of Molecular Sciences, 24(3), 2864. https://doi.org/10.3390/ijms24032864 1661-6596 Final All Open Access, Gold, Green https://www.scopus.com/inward/record.uri?eid=2-s2.0-85147892660&doi=10.3390%2fijms24032864&partnerID=40&md5=6e8a4e4a70254f7896383a4ef0d518a1 https://www.mdpi.com/1422-0067/24/3/2864/pdf?version=1675320668 http://elar.urfu.ru/handle/10995/130196 10.3390/ijms24032864 85147892660 |
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| Язык |
en
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| Права |
Open access (info:eu-repo/semantics/openAccess)
cc-by https://creativecommons.org/licenses/by/4.0/ |
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| Формат |
application/pdf
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| Издатель |
MDPI
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| Источник |
International Journal of Molecular Sciences
International Journal of Molecular Sciences |
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