Insight into the physical properties of the compound Ag2BaSnSe4: DFT study

Abstract

We have performed preliminary calculations on the structural and electronic properties of the Ag2BaSnSe4 compound. The aim of this study is to determine the band gap of this semiconductor, which is of interest in optoelectronic applications. The calculations were performed using the linearized total potential augmented plane waves (FPLAPW) method implemented in the Wien2k code within the framework of density functional theory (DFT) using the WC-GGA approximation and the modified Becke Johnson (TB-mBJ) potential. The obtained results are in agreement with the experimental results. The electronic band structure and the partial and total density of states were calculated.