Ab initio calculations of structural, electronic, and optical properties of Cu2HgSnSe4

被引：4

作者：

Li, Dan ^{[2
]}

Zhang, Xinghong ^{[1
]}

Zhu, Zhenye ^{[2
]}

Zhang, Huayu ^{[2
]}

Ling, Furi ^{[3
]}

机构：

[1] Harbin Inst Technol, Ctr Composite Mat, Harbin 150001, Peoples R China

[2] Harbin Inst Technol, Shenzhen Grad Sch, Div Mat Sci & Engn, Shenzhen 518055, Peoples R China

[3] Huazhong Univ Sci & Technol, Sch Optoelect Sci & Engn, Wuhan 430074, Peoples R China

来源：

SOLID STATE SCIENCES | 2012年 / 14卷 / 07期

基金：

中国国家自然科学基金;

关键词：

Stannite; First-principles; Density functional theory; Generalized gradient approximation; 1ST-PRINCIPLES; NANOCRYSTALS;

D O I：

10.1016/j.solidstatesciences.2012.04.004

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The electronic structure of Cu2HgSnSe4 in stannite structure is studied by the first-principles calculations. This material is a direct band-gap compound. In addition, the dielectric function, absorption coefficient, reflectivity, and energy-loss function are studied using the density functional theory within the generalized gradient approximation. We discuss the optical transitions between the valence bands and the conduction bands in the spectra of the imaginary part of the dielectric function at length. High and wide optical absorption spectrum is obtained. There are several prominent peaks for Cu2HgSnSe4 in the reflectivity spectra. And a rapid decrease of reflectance corresponds to the prominent peak in the energy-loss spectrum. (C) 2012 Elsevier Masson SAS. All rights reserved.

引用

页码：890 / 893

页数：4

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