DFT Investigation Of physical properties Of ABH3 (A = K, Li, Rb ; B = Ca, Sr) perovskite hybrids materials

Abstract

In this study, we conducted a comprehensive investigation based on density functional theory (DFT) to explore the structural, electronic, and mechanical properties of hybrid perovskite compounds with the formula ABH3, where A = K, Li, and B = Ca. The optimized crystal structures show that these compounds adopt a stable perovskite phase with cubic symmetry. Electronic band structure analysis reveals a semiconducting behavior, with an indirect band gap in the range of 1 to 2 eV depending on the nature of the alkali cation. This behavior suggests a strong potential for applications in optoelectronics and energy storage. The calculated elastic constants confirm the mechanical stability of these materials and allow determining their ductile or brittle behavior. These results show that ABH3 compounds (A = K, Li; B = Ca) are promising candidates for the development of new hydrogen-based semiconductor materials.