Pressure effect on the structural, electronic, elastic, thermodynamic and optical properties of LiZnZ (Z = N, P, and As) Li-based half-Heusler

Abstract

ABSTRACT Using first-principle calculations based on the density functional theory, we investigated the pressure effect on the structural, electrical, elastic, thermodynamic,electronic and optical properties of Li-based half-Heusler compounds LiZnZ (Z = N, P, and As). We found that the most stable structural phase is the α-phase at 0 GPa for all studied compounds. The obtained lattice parameters at 0 GPa align with existing experimental and theoretical findings for all compounds. The negative values of cohesive and formation energies of LiZnZ indicate that the studied compounds are chemically stable. Band structure calculations confirm the semiconductor behavior of all studied compounds. The calculated elastic and thermodynamic properties show that these compounds are mechanically and thermodynamically stable. The reflectivity values, which are approximately 39%, 54%, and 57% for LiZnN, LiZnP, and LiZnAs, respectively, suggest that the semiconductors LiZnZ are well-suited for optoelectronic applications.