Computational investigations on band structure and optical properties of the BeSexTe1-xalloys through the FP-LAPW approach

Abstract

In this paper, we have theoretically explored the structural, electronic and optical properties of the zinc blende structure of ternary alloys using the full-potential linearized augmented plane wave (FP-LAPW) method within the density-functional theory (DFT) as implemented in the Wien2K code. The electronic properties were computed using the following two approximations: the generalized gradient approximation (GGA) and the Tran-Blaha-modified Becke-Johnson potential (TB-mBJ). The obtained results clearly show that ternary alloys exhibit large and direct band gaps while binary compounds are indirect band gap semiconductors.