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

被引：1
|
作者：
Ahmad, Sohail [1 ]
Zakria, Muhammad [2 ]
Alotaibi, Khalid M. [3 ]
Huma, Tabasum [4 ]
Hakimi, Nadimullah [1 ]
Ali, Rawaid [5 ]
Qasimullah [6 ]
Safeen, Akif [7 ]
Feng, Jing [1 ]
Shah, Syed Hatim [1 ]
机构：
[1] Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming,650093, China
[2] Pakistan Institute of Engineering and Applied Sciences, National Institute of Lasers and Optronics College, Nilore, Islamabad,45650, Pakistan
[3] Department of Chemistry, Collage of Science, King Saud University, PO Box 2455, Riyadh,11541, Saudi Arabia
[4] Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming,650093, China
[5] College of Physical and Electronic Information Technology, Key Laboratory of Advanced Techniques for Renewable Energy Materials, Ministry of Education, Yunnan Normal University, Kunming,650500, China
[6] Faculty of Physical and Numerical Sciences, Qurtuba University of Science and Information Technology Peshawar, Peshawar,25100, Pakistan
[7] Department of Physics, University of Poonch Rawalakot, AJK, Poonch,12350, Pakistan
来源：
Optical and Quantum Electronics | 2024年 / 56卷 / 12期
关键词：
482.1 Mineralogical Techniques - 701.1 Electricity: Basic Concepts and Phenomena - 741.1 Light/Optics - 804.2 Inorganic Compounds;
D O I：
10.1007/s11082-024-07769-7
中图分类号：
学科分类号：
摘要：
62
引用
收藏
相关论文
共 50 条
  • [21] Theoretical investigation of structural and mechanical stability, electronic, optical, and transport behaviour of double halide perovskites K 2 GaBiX 6 (X = Cl, Br, and I) for optoelectronic applications
    Shakil, M.
    Maqsood, Sania
    Siddiqui, Ilyas
    Parveez, Khadija
    Gillani, S. S. A.
    Mersal, Gaber A. M.
    Khalifa, Mohamed E.
    COMPUTATIONAL CONDENSED MATTER, 2024, 40
  • [22] First-principles study of Na2AgAsZ6 (Z = F, Cl, Br, I) of structural, elastic, optoelectronic, and transport properties of lead-free halide double perovskites for energy conversion applications
    Ali, Hafiz Irfan
    Muhammad, Nawaz
    Murtaza, G.
    Naeem, Maha
    Ayyaz, Ahmad
    Ali, Muhammad
    Shakir, M. Basit
    INORGANIC CHEMISTRY COMMUNICATIONS, 2024, 165
  • [23] DFT insights of mechanical, optoelectronic and thermoelectric properties for Cs2ScTlX6 (X = Cl, Br, I) double perovskites
    Erum, Nazia
    Ahmad, Javed
    Iqbal, Muhammad Azhar
    Ramzan, Muhammad
    OPTICAL AND QUANTUM ELECTRONICS, 2023, 55 (04)
  • [24] DFT insights of mechanical, optoelectronic and thermoelectric properties for Cs2ScTlX6 (X = Cl, Br, I) double perovskites
    Nazia Erum
    Javed Ahmad
    Muhammad Azhar Iqbal
    Muhammad Ramzan
    Optical and Quantum Electronics, 2023, 55
  • [25] Structural, elastic, electronic and optical properties of double perovskites Ba2NaXO6 (X = Cl, Br, I): First-principles study
    Wu, Hao-Jia
    Yang, Qiu
    Hu, Cui-E
    Cheng, Yan
    Ji, Guang-Fu
    MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2023, 153
  • [26] Predicting Optoelectronic, Transport and 3D-Elastic Properties of RbKTiX6 (X = Cl, Br, I) Perovskites for Energy Applications
    Harbi, A.
    Pingak, Redi Kristian
    Moutaabbid, M.
    JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS, 2024, 34 (08) : 3893 - 3906
  • [27] Structural, electronic, optical, and mechanical properties of cubic perovskite LaMnX3 (X = Cl, Br, I) compound for optoelectronic applications: a DFT study
    Shahzad, Muhammad Khuram
    Sana, Aysha
    Tahir, Muhammad Bilal
    Khalil, Adnan
    Khan, Sajjad Ahmad
    Karim, Shahid
    Azeem, Waqar
    Ahmad, Naushad
    PHYSICA SCRIPTA, 2024, 99 (02)
  • [28] Investigation of structural, optoelectronic, and transport properties of A2AuSbZ6 (A = Na, K, and Z = F, Cl) double perovskites for energy conversion applications
    Usman, Ahmad
    Ayyaz, Ahmad
    Mahmood, Q.
    Algethami, Norah
    Mahmoud, Safwat A.
    Boukhris, Imed
    Alqorashi, Afaf Khadr
    JOURNAL OF THE KOREAN CERAMIC SOCIETY, 2025,
  • [29] Structural, Electronic, Elastic, and Optical Properties of Cubic BaLiX3 (X = F, Cl, Br, or I) Perovskites: An Ab-initio DFT Study
    Pingak, Redi Kristian
    Bouhmaidi, Soukaina
    Setti, Larbi
    Pasangka, Bartholomeus
    Bernandus, Bernandus
    Sutaji, Hadi Imam
    Nitti, Fidelis
    Ndii, Meksianis Zadrak
    INDONESIAN JOURNAL OF CHEMISTRY, 2023, 23 (03) : 843 - 862
  • [30] Optoelectronic and elastic properties of metal halides double perovskites Cs2InBiX6(X = F, Cl, Br, I)
    Muhammad Saeed
    Izaz Ul Haq
    Shafiq Ur Rehman
    Akbar Ali
    Wajid Ali Shah
    Zahid Ali
    Qasim Khan
    Imad Khan
    ChineseOpticsLetters, 2021, 19 (03) : 21 - 30
12345