First-principles study of the structural, mechanical, electronic, optical, and elastic properties of non-toxic XGeBr3 (X=K, Rb, and Cs) perovskite for optoelectronic and radiation sensing applications

• Main Authors: Miah M.H., Ashrafi N.-E., Rahman M.B., Nur-E-Alam M., Islam M.A., Naseer K.A., Hanfi M.Y., Osman H., Khandaker M.U.
• 其他作者: 57373098800
• 格式: Article
• 出版: Elsevier Ltd 2025
• 主题: Absorption spectroscopy; Bromine compounds; Cesium compounds; Density functional theory; Elasticity; Energy gap; Iodine compounds; Mechanical stability; Perovskite; Perovskite solar cells; Quantum chemistry; Refractive index; Rubidium compounds; Structural properties; Anisotropy contour plot; Broad absorptions; Contour plot; DFT; Elastic properties; ELATE; First-principle study; Mechanical; Optical-; Optoelectronics property; Anisotropy

In this study, a comprehensive analysis of the structural, electronic, optical, and elastic properties of cubic perovskite structure XGeBr3(X=K,Rb,andCs) was carried out using GGA-PBE functional based density functional theory in CASTEP code. The simulated values of the lattice parameter were increa...