FIRST-PRINCIPLES CALCULATION OF STRUCTURAL, ELECTRONIC, AND OPTICAL PROPERTIES OF InP1-XSbX USING WC-mBJ FOR NANOSCALE IR APPLICATIONS

Abstract

The structural, electronic, and optical characteristics of cubic InP<sub>1-x</sub>Sb<sub>x</sub>(x = 0, 0.25, 0.50, 0.75, 1) ternary alloys were explored using the full-potential linearized augmented plane wave density functional theory approach. The total energy vs. volume optimization, lattice constants, and density of states were investigated for InP<sub>1-x</sub>Sb<sub>x</sub> alloys using exchange correlation function Wu-Cohen generalized gradient approximation (WC-GGA), available with the WIEN2k code. Band structure of the alloys was calculated using TB-mBJ functional to achieve a higher bandgap accuracy. The results of the mBJ experiment are in close agreement to those of the other experimental studies when compared to WC-GGA. Dielectric function and energy loss function were calculated in order to explore optical properties of the alloys. It was noticed that the estimated lattice parameters exhibit reduction when the Sb content is increased. Furthermore, the compositional dependency of the structural, electronic, and optical properties were also reported. For the InP<sub>1-x</sub>Sb<sub>x</sub> alloys, a band gap of less than 1.6 eVwere observed, making it suitable for usage in infrared optoelectronics devices.