Investigation by First-Principles Calculation of the Structural and Electronic Properties of Hexagonal SrLiP

Abstract

In this work, the structural and electronic properties of the ternary phosphide SrLiP, which crystallizes in the hexagonal space group P6 ̅2m (N°.187), were investigated using Density Functional Theory (DFT). To optimize the equilibrium geometry, we used the Generalized Gradient Approximation (GGA) with the Full-Potential Linearized Augmented Plane-Wave approach (FP-LAPW) method. The optimized structure is found to be mechanically stable. The calculated electronic band structure of SrLiP, within GGA approach shows that it exhibits a semiconducting behavior with an estimated band gap of about 0.85 eV. The projected density of states (PDOS) indicates that the top of the valence band is mainly dominated by P-p states, while Sr and Li orbitals contribute significantly to the bottom of the conduction band, indicating hybridization effects governing the electronic transitions. Owing to its structural stability and moderate band gap, SrLiP may represent a promising candidate for potential optoelectronic applications.