Bandgap engineering to tune the optical properties of BexMg1−xX(X = S, Se, Te) alloys

Abstract

Structural, electronic, and optical properties of alloys BexMg1−xX (X = S, Se, Te) in the assortment 0 < x < 1 were theoretically reported for the first time in zinc-blende (ZB) phase. The calculations were carried out by using full-potential linearized augmented plane wave plus local orbitals (FP-LAPW+lo) formalism contained by the framework of density functional theory (DFT). Wu–Cohen (WC) generalized gradient approximation (GGA), based on optimization energy, has been applied to calculate these theoretical results. In addition, we used Becke and Johnson (mBJ-GGA) potential, modified form of GGA functional, to calculate electronic structural properties up to a high precision degree. The alloys were composed with the concentrations x = 0.25, 0.5, and 0.75 in pursuance of ‘special quasi-random structures’ (SQS) approach of Zunger for the restoration of disorder around the observed site of alloys in the first few shells. The structural parameters have been predicted by minimizing the total energy in correspondence of unit cell volume. Our alloys established direct band gap at different concentrations that make their importance in optically active materials. Furthermore, density of states was discussed in terms of the contribution of Be and Mg s and chalcogen (S, Se, and Te) s and p states and observed charge density helped us to investigate the bonding nature. By taking into consideration of immense importance in optoelectronics of these materials, the complex dielectric function was calculated for incident photon energy in the range 0–15 eV.