Density Functional Quantum Computations to Investigate the Physical Prospects of Lead-Free Chloro-Perovskites QAgCl3 (Q = K, Rb) for Optoelectronic Applications

• Published in: Transactions on electrical and electronic materials Vol. 25; no. 3; pp. 327 - 339
• Main Authors: Ullah, Saeed, Abbas, Munawar, Tariq, Saad, Batoo, Khalid Mujasam, Rahman, Nasir, Gul, Uzma, Husain, Mudasser, Hussain, Sajjad, Hasb Elkhalig, Mohamed Musa Saad, Ghani, Muhammad Usman
• Format: Journal Article
• Language: English
• Published: Seoul The Korean Institute of Electrical and Electronic Material Engineers (KIEEME) 01.06.2024
• Subjects: Chemistry and Materials Science; Electronics and Microelectronics; Instrumentation; Materials Science; Optical and Electronic Materials; Regular Paper; Electronic properties; Optoelectronics; Density of states; Elastic properties; Chloro-perovskites
• ISSN: 1229-7607; 2092-7592
• DOI: 10.1007/s42341-024-00514-7

In this study, a theoretical investigation employing the Wien2k package within DFT framework was conducted to inspect mechanical, structural, and optoelectronic properties of silver-based cubic chloro-perovskites QAgCl 3 . Stability of these compounds was confirmed by fitting optimized data to Birch Muranghan equation, enthalpy of formation and tolerance factor. The mBJ potential was utilized to compute band profiles, revealing semiconducting nature mainly from Ag d-states and Cl p-states. Born-Huang criteria confirmed mechanical stability, while other elastic parameters indicated ionic bonding, anisotropy, stiffness, ductility, fracture resistance, and bond-bending resistance. Optical study suggested suitability for practical optoelectronic devices, with a lack of absorbance in the visible region. These outcomes offer a platform for further experimental and theoretical research.