Theoretical study on structural, electronic structure, elastic and optical properties of α-Cu2S

被引：0
|
作者：
Jie, Y. [1 ]
Zhang, S. R. [1 ]
Houb, H. J. [2 ]
Xiec, L. H. [3 ]
机构：
[1] Huaihua Univ, Sch Phys Elect & Intelligent Mfg, Huaihua 418008, Peoples R China
[2] Yancheng Inst Technol, Sch Mat Engn, Yancheng 224051, Peoples R China
[3] Sichuan Normal Univ, Sch Phys & Elect Engn, Chengdu 610066, Peoples R China
来源：
CHALCOGENIDE LETTERS | 2023年 / 20卷 / 12期
关键词：
alpha-Cu2S; Electronic structure; Elastic; Optical properties;
D O I：
10.15251/CL.2023.2012.903
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Based on the first-principles method, the electronic structure, mechanical and optical properties of alpha-Cu2S are studied. The results show that the optimized structural parameters are in good agreement with the experimental value. The energy band structure and density of states of alpha-Cu2S is obtained by calculation and analysis. The mechanical properties such as bulk modulus, shear modulus, Young's modulus and Poisson's ratio are calculated at different pressures. At last, the dielectric function, refractive index, absorption coefficient and reflectivity of alpha-Cu2S is analyzed. It was found that alpha-Cu2S is a direct bandgap with a band gap of 1.2 eV and has good potential for optoelectronic applications.
引用
收藏
页码：903 / 913
页数：11
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