Theoretical assessment of the different characteristics of cesium-based perovskites CsMI3 (M = Mn, Cu) for optoelectronic device applications

초록

In recent decades, the growing attention has been directed toward designing novel materials for contemporary energy technologies, aiming to replace silicon-containing compounds. This study involved a comprehensive assessment of the structural framework, optical parameters, mechanical stability and electronic characteristics of CsMI3 (M = Mn, Cu) compounds utilizing the Vienna Ab-initio Simulation Package, employing the PBE-GGA potentials to analyze their optoelectronic features. The novelty of this work lies in presenting the first-principles investigation of CsMnI3 and CsCuI3, providing new insights into their structural stability and optoelectronic suitability for solar cell applications. Structural investigations confirm that CsMnI3 and CsCuI3 adopt stable cubic perovskite arrangements, as evidenced by tolerance factor (t) values of 0.91 and 0.93, respectively. In contrast, band structure studies provide direct band gaps (B.Gs) of 1.89 eV and 2.91 eV for CsMnI3 and CsCuI3, respectively, rendering them potential candidates for solar cell devices. Mechanical analysis also confirms structural durability, as CsMnI3 and CsCuI3 exhibit relatively high Young's moduli (Y = 37.567 and 33.282 GPa), indicating good stiffness and mechanical robustness. Hence, CsMI3 (M = Mn, Cu) compounds are considered promising for use in LEDs, solar cells and other modern optoelectronic devices owing to their well-balanced electronic, mechanical and structural properties.

키워드