Coupled Insights into Structural, Electronic, and Optical Properties of GeTMS<sub>3</sub>(TM=Sc, Fe, Zn) Sulfide Perovskite across Different Phases: Ab Initio Study
Anwar M. Bakeer, Nada T. Mahmoud, R. Shaltaf
Abstract
The structural stability analysis of various phases of GeTMS3(TM=Sc, Fe, Zn) sulfide perovskite has been conducted utilizing the WIEN2k package. This investigation leverages density functional theory (DFT) within the full potential linearized augmented plane wave (FP‐LAPW) method, employing GGA‐mBJ potentials. The focus of this study has encompassed the computation of structural, magnetic, and optical attributes across distinct GeTMS 3 phases. These materials have been identified as promising contenders for applications in photovoltaics and spintronics. The study reveals the stability of various phases, with the orthorhombic phase proving energetically favorable for GeScS 3 and GeZnS 3 , and the tetragonal phase for GeFeS 3 . Magnetic analyses indicate favorable ferromagnetic behavior in GeFeS 3 and nonmagnetic characteristics in GeScS 3 and GeZnS 3 . Furthermore, electronic examinations unveil semimetallic and semiconducting behaviors in GeScS 3 and GeZnS 3 in the tetragonal, respectively, with GeFeS 3 exhibiting a half‐metallic nature in the orthorhombic phase. Optical properties illustrate their potential as light harvesters, displaying characteristics suitable for energy conversion applications. This study contributes to a deeper understanding of sulfide perovskite properties, offering insights into potential applications in diverse technological fields.