A first-principles study of the stability and structural, optical, and thermodynamic properties of hydrogenated silicene

被引：0
作者：
R. Santosh
V. Kumar
机构：
[1] Indian Institute of Technology (Indian School of Mines),Department of Electronics Engineering
来源：
Journal of Computational Electronics | 2020年 / 19卷
关键词：
Hydrogenated silicene; First-principles calculations; Structural properties; Electronic properties; Optical properties; Thermodynamic properties;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The structural, electronic, optical, and thermodynamic properties of hydrogenated silicene (silicane) in three stable structures, viz. chair (C), boat (B), and tricycle (T), are studied using first-principles calculations. The band structure and density of states are discussed. The stability is analyzed using binding energy and phonon calculations. Silicane is highly temperature sensitive compared with silicene. The optical properties are studied for parallel (E ⊥ c) and perpendicular (E ∥ c) polarization of the electric field in the energy range of 0–20 eV. Four parameters, namely the dielectric constant ε(0), refractive index n(0), birefringence Δn(0), and plasmon energy (ћωp), are calculated for the first time. The calculated values are in good agreement with available reported values.
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页码：516 / 528
页数：12
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