Structural and Electronic Properties Calculations of AlAs1-xPx Alloy

Based on the self-consistent ab initio the full-potential linear muffin-tin orbital (FP-LMTO) method, the structural, electronic, optical, and thermodynamic properties of AlAs1-xPx ternary semiconductor alloys have been investigated. The exchange–correlation potential was calculated using both the local density approximation (LDA) and generalized gradient approximation (GGA). The ground-state properties are determined for the cubic bulk materials AlAs, AlP, and their mixed crystals at various concentrations (x = 0.25, 0.5, and 0.75). Deviation of the lattice parameter from Vegard’s law and the bulk modulus from linear concentration dependence has been examined. The microscopic origins of the band-gap bowing parameter have been discussed. Moreover, the refractive index for AlAs1-xPx is studied using Reedy and Nazeer model. Besides, the thermodynamic stability of the alloys of interest is investigated by means of the miscibility critical temperature.