Strain effects on the electronic, optical and electrical properties of Cu2ZnSnS4: DFT study

Abstract

Based on the density functional theory and Boltzmann transport theory, we investigated electronic, electrical and optical properties of Kesterite CZTS under different strain conditions. Our results indicate that both biaxial compressive and tensile strain effects lead to change in the band gap of this structure with different strain values. Furthermore, the edge of absorption, under the influence of an increasing compression, moves towards the short wavelengths. Electrical conductivity for pure CZTS and under dilatation and compression shows that with the increase of dilatation the conductivity of the material also increases, this physical property could be exploited to improve the performance of CZTS a suitable absorbent material in solar cells.