An extensive computational report on the quinary alloys Cu2Zn1−xCdxSnS4 for the solar cell systems: DFT simulation

Abstract

Herein, we present a study of phase stability and optoelectronic properties of Cd-doped of Cu2ZnSnS4 compound. All properties are studied using the first-principles calculations in the framework of the DFT. The exchange-correlation functional described by Perdew–Burke–Ernzerhof of the GGA was utilized to investigate the phase stability and elastic properties. Besides, for the optoelectronic analysis the Tran-Blaha modified Becke-Johnson approach combined with PBE-GGA+U was used to give a better description of the electronic structure and optical spectra. The calculated lattice parameters are in concordance with the available results. The electronic structures revealed that all studied compounds are direct semiconductors at central symmetry and their energy band-gap values change linearly from 1.457 to 1.353eV, when Cd-doping concentration varies. In addition, the elastic constants and moduli were calculated and used to examine the mechanical stability and behavior of the compounds. Both parts of dielectric functions, reflectivity and refractive index have been analyzed.