Ab Initio Study of the Electronic Properties of a Silicene Anode Subjected to Transmutation Doping
| Autor: | Alexander Y. Galashev, Alexey S. Vorob’ev |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2023 |
| Předmět: |
graphite
multilayer substrates Organic Chemistry transmutation doping General Medicine first-principle calculations Catalysis nitrogen spectrum of electronic states Computer Science Applications bond length and energy Inorganic Chemistry nickel band gap Physical and Theoretical Chemistry Molecular Biology silicene Spectroscopy |
| Zdroj: | International Journal of Molecular Sciences Volume 24 Issue 3 Pages: 2864 |
| ISSN: | 1422-0067 |
| DOI: | 10.3390/ijms24032864 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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