Eur. Phys. J. B (2013) 86: 469
https://doi.org/10.1140/epjb/e2013-40736-4

Regular Article

The structural, electronic and optical properties of CuGa (Se_xS_1-x)₂ compounds from first-principle calculations

¹ College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007, P.R. China
² College of Physics and Electronic Engineering, Sichuan normal university, Chengdu, Sichuan 610068, P.R. China

^a e-mail: zhy_jiao@htu.cn
^b e-mail: xz-zhang@htu.cn

Received: 5 August 2013
Received in final form: 24 September 2013
Published online: 13 November 2013

Abstract

The structural, electronic and optical properties of the CuGa (Se_xS_1-x)₂ alloy system have been performed systematic within generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) implemented in the Cambridge serial total energy package (CASTEP) code. We calculate the lattice parameters and axial ratio, which agree with the experimental values quite well. The anion position parameters u are also predicted using the model of Abrahams and Bernstein and the results seem to be trustworthy as compared to the experimental and theoretical values. The total and part density of states are discussed which follow the common rule of the conventional semiconductors. The static dielectric tenser and refractive index are summarized compared with available experimental and theoretical values. Also the spectra of the dielectric functions, refractive index, reflectance, absorption coefficient and real parts of photoconductivity are discussed in details.