First-Principles Study of Structural, Electronic, Mechanical, Thermal, and Phonon Properties of III-Phosphides (BP, AlP, GaP, and InP)

Abstract

Based on first-principles calculations with generalized gradient approximation as exchange-correlation functional, the structural, electronic, mechanical, thermal, and phonon properties of III-phosphide binary compounds, namely BP, AlP, GaP, and InP, with cubic zincblende structure have been investigated. The calculations were performed in the framework of density functional theory and density functional perturbation theory (DFPT) implemented in the Quantum ESPRESSO package. The results obtained for the structural and electronic properties are in good agreement with available theoretical and experimental results. The results of our electronic calculations indicate semiconducting properties for these binary compounds. Furthermore, the frequency bandgaps and phonon density of states were also investigated. The computed mechanical constants predict that BP, AlP, GaP, and InP are elastically stable. Finally, we determined the heat capacity and entropy for these binary compounds within a quasiharmonic Debye model using DFPT for comparison.