DFT study of elastic, structural, and optical properties of K2InAgZ6 (Z = Cl, Br, I) perovskites: potential for optoelectronic applications

作     者：Ahmad, Sohail Zakria, Muhammad Alotaibi, Khalid M. Huma, Tabasum Hakimi, Nadimullah Ali, Rawaid Qasimullah Safeen, Akif Feng, Jing Shah, Syed Hatim 

作者机构：Faculty of Materials Science and Engineering Kunming University of Science and Technology Kunming650093 China Pakistan Institute of Engineering and Applied Sciences National Institute of Lasers and Optronics College Nilore Islamabad45650 Pakistan Department of Chemistry Collage of Science King Saud University PO Box 2455 Riyadh11541 Saudi Arabia Faculty of Metallurgical and Energy Engineering Kunming University of Science and Technology Kunming650093 China College of Physical and Electronic Information Technology Key Laboratory of Advanced Techniques for Renewable Energy Materials Ministry of Education Yunnan Normal University Kunming650500 China Faculty of Physical and Numerical Sciences Qurtuba University of Science and Information Technology Peshawar Peshawar25100 Pakistan Department of Physics University of Poonch Rawalakot AJK Poonch12350 Pakistan 

出 版 物：《Optical and Quantum Electronics》 (Opt Quantum Electron)

年 卷 期：2024年第56卷第12期

页      面：1-17页

核心收录：

学科分类：0808[工学-电气工程] 0709[理学-地质学] 070207[理学-光学] 0809[工学-电子科学与技术（可授工学、理学学位）] 070901[理学-矿物学、岩石学、矿床学] 07[理学] 0817[工学-化学工程与技术] 08[工学] 0703[理学-化学] 0803[工学-光学工程] 0702[理学-物理学] 

基　　金：The authors acknowledge the Researchers Supporting Project number (RSP2024R242)  King Saud University  Riyadh  Saudi Arabia for funding this research work 

主　　题：Perovskite 

摘      要：In this article, a comprehensive research was carried out to investigate the elastic, structural, and optoelectronic properties of double perovskite compounds K2InAgCl6, K2InAgBr6, and K2InAgI6 by using density functional theory. Goldsmith’s tolerance factor (tG), whose values are near to unity, was used to assess the structural stability of the cubic perovskite structure. According to the analysis of electronic characteristic, K2InAgCl6, K2InAgBr6, and K2InAgI6 are semiconductors with a tiny band gap, calculated using the mBJ-PBE sol potential with band gap values of 2.48 eV, 1.47 eV, and 0.23 eV, respectively. A comprehensive analysis of the optical characteristics of these compounds was conducted across an energy range from 0 to 10 eV. The results revealed that K2InAgCl6, K2InAgBr6, and K2InAgI6 exhibit significant conductivity and absorbance properties in wide energy ranges, which is confirmed by density of states analysis. Moreover, the optical characteristics shows that lower photon energy relates to high optical transmission, while higher energies result in more optical absorption of material. These results demonstrate that K2InAgCl6, K2InAgBr6, and K2InAgI6 are viable material candidates for use in high-frequency UV optical devices. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2024.