Structural, thermodynamic and electronic properties of GaPxSb1–x and InPxSb1–x alloys

Abstract

In this study, the authors have investigated the properties of GaPxSb1–x and InPxSb1–x for various structures and compositions using first-principles method. The authors found that GaPxSb1–x is less relaxed than InPxSb1–x compounds, with respect to their respective binary compounds, due to the larger lattice mismatch. The formation enthalpy decreases from Ga to In compounds and increases with the increasing degree of alloy mixture. The crystal field splitting and band gap are larger in GaPxSb1–x than in InPxSb1–x. All the properties, investigated in this study, are strongly dependent on structure and composition. Good accord between the calculated results of this study and the experimental values in the literature is obtained.