DFT analysis of the physical properties of direct band gap semiconducting double perovskites A <sub>2</sub> BIrCl <sub>6</sub> (A = Cs, Rb; B = Na, K) for solar cells and optoelectronic applications
Md. TarekuzzamanMaterials Research and Simulation Lab, Department of Electrical and Electronic Engineering, International Islamic University Chittagong, Kumira, Chittagong, 4318, BangladeshNazmul ShahadathMaterials Research and Simulation Lab, Department of Electrical and Electronic Engineering, International Islamic University Chittagong, Kumira, Chittagong, 4318, BangladeshMufrat MontasirMaterials Research and Simulation Lab, Department of Electrical and Electronic Engineering, International Islamic University Chittagong, Kumira, Chittagong, 4318, BangladeshOmar AlsalmiDepartment of Physics, College of Science, Umm Al-Qura University, Makkah 21955, Saudi ArabiaM.H. MiaDepartment of Computer and Communication Engineering, International Islamic University Chittagong, Kumira, Chattogram-4318, BangladeshHmoud Al-DmourDepartment of Physics, Faculty of Science, Mutah University, karak 61710, JordanMd. RasheduzzamanMaterials Research and Simulation Lab, Department of Electrical and Electronic Engineering, International Islamic University Chittagong, Kumira, Chittagong, 4318, BangladeshMd. Zahid HasanMaterials Research and Simulation Lab, Department of Electrical and Electronic Engineering, International Islamic University Chittagong, Kumira, Chittagong, 4318, Bangladesh
2025en
ABI
Abstract
First-principles calculations demonstrate that A 2 BIrCl 6 (A = Cs, Rb; B = Na, K) double perovskites possess direct band gaps, favorable charge density distribution, and excellent visible-light absorption, highlighting their potential for use in solar and optoelectronic applications.
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