ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

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

Mehru Nisa, Albandari .W. Alrowaily, B. M. Alotaibi, Haifa A. Alyousef, Eman Alzahrani, Abhinav Kumar, and Rizwan Ul Hassan

Department of Chemistry, Government Graduate College Taunsa Sharif, Punjab, Pakistan

E-mail: m60125024@gmail.com

Received: 22 September 2025  Accepted: 10 October 2025

Abstract:

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.

Keywords: Non-toxic metal halide; DFT calculation; Direct bandgap; Semiconductors and CsMI3 (M = Mn, Cu)

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-025-04451-4

Chemical Papers 80 (2) 1285–1296 (2026)