Institute of High-Temperature Electrochemistry, Ural Branch, Russian Academy of Sciences, Sofia Kovalevskaya Str. 22, 620990 Yekaterinburg, Russia.
Institute of Chemical Engineering, Ural Federal University Named after the First President of Russia B.N. Yeltsin Mira St. 19, 620002 Yekaterinburg, Russia.
Int J Mol Sci. 2023 Feb 2;24(3):2864. doi: 10.3390/ijms24032864.
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.
在本工作中，通过第一性原理计算方法研究了位于石墨和镍衬底上的掺杂硅烯的电子性质。该模型的结果表明，使用硅烯作为阳极材料代替块状硅可显著改善电极的特性，增加其对循环的阻力，并在锂化过程中显著减少体积膨胀。在大多数情况下，磷掺杂硅烯会增加阳极活性材料的电导率，为提高电池充电速度创造条件。此外，适度的磷掺杂会增加硅烯的强度。研究了在石墨衬底上的一层和两层硅烯的电子性质随其磷原子的数量和排列方式的变化。研究了硅烯/镍异质结构的掺杂程度对其能带隙的影响。我们考虑了单个吸附的 Li、Na、K 和 Mg 原子以及游离硅烯上的多原子吸附的 Li。
