Sylvester Hassan

First-principles Investigation of Structural, Electronic, Mechanical, Optical, and Thermodynamic Properties of Lead-Free KSrX3 (X = F, Cl, and Br) Halide Perovskites for UV Optoelectronic Applications

This study employed density functional theory (DFT) within Quantum ESPRESSO to investigate the structural, electronic, phonon, mechanical, optical, and thermodynamic properties of cubic KSrX₃ (X = F, Cl, Br) halide perovskites for UV optoelectronic applications. All compounds were found to be structurally, thermodynami...