Galashev Alexander, Vorob'ev Alexey
Institute of High-Temperature Electrochemistry, Ural Branch, Russian Academy of Sciences, Sofia Kovalevskaya Str. 22, 620990 Yekaterinburg, Russia.
Materials (Basel). 2022 May 28;15(11):3863. doi: 10.3390/ma15113863.
Silicene, together with copper or nickel, is the main component of electrodes for solar cells, lithium-ion batteries (LIB) and new-generation supercapacitors. The aim of this work was to study the electronic properties and geometric structure of "silicene-Ni" and "silicene-Cu" systems intended for use as LIB electrodes. The densities of electronic states, band structures, adhesion energies and interatomic distances in the silicene-(Cu, Ni) systems were determined by ab initio calculations. Silicene on a copper substrate exhibited temperature stability in the temperature range from 200 to 800 K, while on a nickel substrate, the structure of silicene was rearranged. Adsorption energies and bond lengths in the "silicene-Cu" system were calculated in the range of Li/Si ratios from 0.125 to 0.5. The formation of the Li isomer during the adsorption of lithium in a ratio to silicon of 0.375 and 0.5 was observed. Silicene was found to remain stable when placed on a copper substrate coated with a single layer of nickel. The charge redistribution caused by the addition of a nickel intermediate layer between silicene and a copper substrate was studied.
硅烯与铜或镍一起，是太阳能电池、锂离子电池（LIB）和新一代超级电容器电极的主要成分。这项工作的目的是研究用作LIB电极的“硅烯-镍”和“硅烯-铜”体系的电子性质和几何结构。通过从头算计算确定了硅烯-（铜，镍）体系中的电子态密度、能带结构、粘附能和原子间距离。铜衬底上的硅烯在200至800K的温度范围内表现出温度稳定性，而在镍衬底上，硅烯的结构发生了重排。在锂/硅比为0.125至0.5的范围内计算了“硅烯-铜”体系中的吸附能和键长。观察到在锂与硅的比例为0.375和0.5时锂吸附过程中锂异构体的形成。发现当硅烯放置在涂有单层镍的铜衬底上时仍保持稳定。研究了在硅烯和铜衬底之间添加镍中间层引起的电荷重新分布。
