First-principle analysis of photoelectric properties of silicon-carbon materials with graphene-like honeycomb structure
First-principle analysis of photoelectric properties of silicon-carbon materials with graphene-like honeycomb structure
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类石墨烯蜂窝结构硅碳材料光电性能第一性原理分析
DOI：
10.1016/j.commatsci.2016.10.007
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发表时间：
2017
影响因子：
3.3
通讯作者：
Shi-Yun Zhou
中科院分区：
文献类型：
--
作者：
Xin-Mao Qin;Chun-Hong Zhang;Zhong-Zheng Zhang;Shi-Yun Zhou
This study uses the first-principle pseudo-potential method based on density functional theory to investigate the structure stability, geometrical structure, electronic structure, deformation charge density, atomic orbital and bond population, and optical properties of graphene-like structures SixC1−x(x = 0.02, 0.08, 0.2, 0.4, 0.5). Geometrical structure results show that the substituted Si atoms induce the structural deformation along the directions on the graphene plane without any buckling. The cohesion energy calculation indicates that these substituted systems are absolutely stable. The pure graphene forms a zero-band gap semiconductor, and the densities of states near the Fermi energy are composed mainly of C-2p. With Si doping, a direct band gap appears at the K point in the Brillouin zone. The band gap increases from 0.15 eV to 2.60 eV with the increase in Si content. The densities of states of Si0.50C0.50near the Fermi energy are composed mainly of C-2p and Si-3p. After substituting Si atoms for C atoms, charges transfer from Si atoms to C atoms, the covalent bond of Csingle bondC weakens, and the symmetry of the covalent bond of graphene is destroyed, which is very important for the appearance of direct band gap at the K point. All curves of optical properties of SixC1−x(x = 0.02, 0.08, 0.2, 0.4, 0.5) move to the high energy with the increase in Si content. Among those of all the studied SixC1−xsystems, Si0.50C0.50obtains the lowest static dielectric constant of 1.60, the lowest refractive index of 1.26, the highest absorption coefficient of 6.79 × 104cm−1. The results will give a guide for design and application of the single layer SiC in further experimental and the theoretical investigations.
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影响因子：
56.9
作者：
Nair, R. R.;Blake, P.;Geim, A. K.
通讯作者：
Geim, A. K.
影响因子：
56.9
作者：
Wang, Xinran;Li, Xiaolin;Dai, Hongjie
通讯作者：
Dai, Hongjie
DOI：
10.1103/physrevb.47.1708
发表时间：
1993-01
期刊：
Physical review. B, Condensed matter
影响因子：
--
作者：
Yi;Bernholc
通讯作者：
Yi;Bernholc
影响因子：
15
作者：
Xiao, K;Liu, YQ;Zhu, DB
通讯作者：
Zhu, DB
影响因子：
3.7
作者：
Deifallah, Malek;McMillan, Paul F.;Cora, Furio
通讯作者：
Cora, Furio