DFT-based exploration of pressure effects on the physical properties of Zinc-blende materials XM (X = Ga, In; M = As, N) for optoelectronic devices.

Physical properties of XM (X = Ga, In; M = As, N) were studied under hydrostatic pressure based on DFT simulation. The phonon calculations reveal the dynamical stability of all compounds by demonstrating no imaginary lines. Stiffness constants preserved the Born's constancy and assured the mechanical steady nature. However, the significant variations of elastic parameters under pressure indicate possible phase change for InN at 6 GPa, GaN 6 ± 2 GPa and InAs at 8 GPa, respectively. The analysis of electronic band structures reveal semiconducting attitude of the materials investigated in the range of 0.4 eV to 3.2 eV which are suitable for optoelectronic device applications. According to Pugh's and Pettifor's condition, GaAs exhibits brittle to ductile at 4 GPa wherever the other phases display ductile activities at 0 GPa to high pressure. Apart from the material GaN, the other phases show very soft manner according to Vickers hardness exploration. The refractive index and static dielectric function of the compounds show excellent alignment with previously reported available data. High values in dielectric function ensure the probable applications for manufacturing high value capacitors. Among the materials analyzed GaN shows the lowest thermal expansion coefficient at equilibrium conditions, representing the maximum stiffness to deformation. The increase trend of Debye temperature with pressure ensures the materials converted to more thermal conductive.