DFT based investigation of structural, elastic, optoelectronic, thermophysical and superconducting state properties of binary Mo3P at different pressures

Abstract: In recent years, the investigation of novel materials for various technological applications has gained much importance in materials science research. Tri-molybdenum phosphide (Mo3P), a promising transition metal phosphide (TMP), has gathered significant attention due to its unique structural and electronic properties, which already make it potentially valuable system for catalytic and electronic device applications. Through an in-depth study using the density functional theory (DFT) calculations, this work aims to clarify the basic properties of the Mo3P compound at different pressures. In this work, we have studied the structural, elastic, optoelectronic and thermophysical properties of binary Mo3P compound. In this investigation, we varied uniform hydrostatic pressure from 0 GPa to 30 GPa. A complete geometrical optimization for structural parameters is performed and the obtained values are in good accord with the experimental values where available. It is also found that Mo3P possesses very low level of elastic anisotropy, reasonably good machinability, ductile nature, relatively high Vickers hardness, high Debye temperature and high melting temperature. Thermomechanical properties indicate that the compound has potential to be used as a thermal barrier coating material. The bonding nature in Mo3P has been explored. The electronic band structure shows that Mo3P has no band gap and exhibits conventional metallic behavior. All of the energy dependent optical characteristics demonstrate apparent metallic behavior and agree exactly with the electronic density of states calculations. The compound has excellent reflective and absorptive properties suitable for optical applications. Pressure dependent variations of the physical properties are explored and their possible link with superconductivity has been discussed.