Investigations of the electronic and optical properties of V2InC and V2InN based MAX phases in the framework of density functional theory

Abstract

This work reports a new class of MAX phases based on V2InC and V2InN for advanced technological applications. We use the “density functional theory (DFT)-based full-potential linearized augmented-plane-wave (FP-LAPW) approach” to investigate the lattice constants, electronic, and optical properties of V2InC and V2InN. The lattice constants a (c) of the studied MAX phases have been recorded as 3.01 Å (12.60 Å) for V2InC and 3.03 Å (12.40 Å) for V2InN, which have been found well-matching to the available literature. Like other MAX phases, the studied compounds are metallic, as the valence band's energy states overlap with those in the conduction band over the Fermi level. The major contribution to the electronic structure is seen from the V-d, In-s, p, and X-p states. Similarly, the studied MAX phases show prominent light absorption, enhanced by order 10 in the visible range and 102 in the ultraviolet (UV) range of the electromagnetic spectrum. Additionally, the V2InC and V2InN demonstrated anisotropic optical conductivity, which shows interesting variations with the energy of incident light. The optical conductivity exhibits threshold behavior in the infrared, significant improvement in the visible range, and the highest conductivity in the ultraviolet range. The information provided in our study will likely be useful for future research on V2InC and V2InN MAX phases.