First-principles investigation of the structural, optoelectronic and thermodynamic properties of InAsxP1-x ternary alloys under hydrostatic pressure effect

Abstract

The main objective of our work is the study of structural, optoelectronic and thermodynamic properties of InAsxP1-x alloys in the zinc-blende structure using the full potential linearized augmented plane wave method (FP-LAPW) based on density functional theory (DFT). Different exchange correlation potentials were used, as well as the local density approximation (LDA) and the generalized gradient approximation (GGA) parameterized by Perdew–Burke–Ernzerhof (PBE-GGA) and PBE sol-GGA of Perdew, to estimate structural properties such as lattice parameters, the bulk modulus and its first pressure derivative. For electronic properties, the Tran-Blaha modified Becke–Johnson potential (TB-mBJ) was used for density of states (DOS) and band structure calculations. The results show that the compounds of interest are semiconductors with direct band gaps for the full range of x compositions and that the optical band gap decreases from 1.58 to 0.41 eV with increasing As concentrations. The obtained results show a good agreement with experimental and theoretical data found in the literature. In addition, we have investigated the dielectric function as well as the refractive index and the reflectivity. The electronic and optical properties were studied under hydrostatic pressure (P = 0, 5, 10, 15, 20, and 25 GPa), and it was found that the band gaps of the binary compounds change from a direct to an indirect harmonic Debye model was used, which takes into account the effect of pressure P and temperature T on the lattice parameter, to explore the heat capacity, the Debye temperature and the entropy under pressures ranging from 0 to 20 GPa and temperatures ranging from 0 to 1200 K.