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
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
  • [41] Revealing elastic, thermophysical, optoelectronic, and transport characteristics of halide double perovskites Na2TlSbZ6 (Z = Cl/Br/I) for eco-friendly technologies: DFT analysis
    Ayyaz, Ahmad
    Alkhaldi, Hanof Dawas
    Almashnowi, Majed Y.
    Sfina, N.
    Anbarasan, Radhakrishnan
    Mera, Abeer
    Mahmood, Q.
    INORGANIC CHEMISTRY COMMUNICATIONS, 2024, 170
  • [42] A DFT investigation of mechanical, optical and thermoelectric properties of double perovskites K2AgAsX6 (X = Cl, Br) halides
    Zanib, Maiza
    Iqbal, Muhammad Waqas
    Manzoor, Mumtaz
    Asghar, Mazia
    Sharma, Ramesh
    Ahmad, Naveed Noor
    Wabaidur, Saikh Mohammad
    Habila, Mohamed A.
    Abdelmohsen, Shaimaa A. M.
    Abdelbacki, Ashraf M. M.
    Sadique, Iqra
    MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 2023, 295
  • [43] First-principle's calculations to investigate structural, electronic, mechanical, optical, and thermoelectric properties of halide double perovskites K2InScX6 (X = Cl, Br, and I) for thermoelectric and optoelectronic applications
    Shakil, M.
    Maqsood, Sania
    Mudassir, M.
    Gadhi, M. Asghar
    Gillani, S. S.
    El Azab, Islam H.
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2024, 1242
  • [44] A new lead free double perovskites K2Ti(Cl/Br)6; a promising materials for optoelectronic and transport properties; probed by DFT
    Ghrib, T.
    Rached, A.
    Algrafy, Eman
    Al-nauim, Ibtessam A.
    Albalawi, Hind
    Ashiq, M. G. B.
    Ul Haq, Bakhtiar
    Mahmood, Q.
    MATERIALS CHEMISTRY AND PHYSICS, 2021, 264
  • [45] A New Lead Free Double perovskites K2Ti(Cl/Br)6; A promising materials for optoelectronic and transport properties; Probed by DFT
    Ghrib, T.
    Rached, A.
    Algrafy, Eman
    Al-nauim, Ibtessam A.
    Albalawi, Hind
    Ashiq, M.G.B.
    Haq, Bakhtiar Ul
    Mahmood, Q.
    Materials Chemistry and Physics, 2021, 264
  • [46] DFT aided comparative screening of mechanical, optoelectronic, and transport properties of double perovskites Cs2ScAuX6 (X = Cl, Br, and I) for green energy applications
    Ayyaz, Ahmad
    Murtaza, G.
    Usman, Ahmad
    Shakir, M. Basit
    Naeem, Maha
    El-Rayyes, Ali
    Boukhris, Imed
    Khan, Hummaira
    INORGANIC CHEMISTRY COMMUNICATIONS, 2024, 165
  • [47] DFT study of the structural, electronic and optoelectronic properties of PDAPb(I1-x Br x )4 perovskites
    Zhang, Xiaoxiao
    Wang, Pingjian
    Wu, Qingyu
    Xu, Ling
    Chen, Mingyu
    Kang, Yunxin
    Sun, Chengshuai
    Wei, Guangfen
    Qiao, Zhuhui
    Lin, Zhonghai
    SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 2022, 37 (09)
  • [48] DFT exploration of elastic, optoelectronic, and thermoelectric properties of stable and eco-friendly double perovskites Cs2YAuX6 (X=Cl, Br) for green energy applications
    Ayyaz, Ahmad
    Murtaza, G.
    Naeem, Maha
    Usman, Ahmad
    Ramay, Shahid M.
    Irfan, M.
    Irfan, Hafiz
    JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2024, 188
  • [49] Computational prediction of structural, electronic, and optical properties and phase stability of double perovskites K2SnX6 (X = I, Br, Cl)
    Jong, Un-Gi
    Yu, Chol-Jun
    Kye, Yun-Hyok
    RSC ADVANCES, 2020, 10 (01) : 201 - 209
  • [50] First principles study of double perovskites Li2AgAsX6 (X = Cl, Br, I) for optoelectronic and thermoelectric applications
    Mustafa, Ghulam M.
    Younas, Bisma
    Ayyaz, Ahmad
    Aljameel, A. I.
    Alotaibi, Saud
    Bouzgarrou, S.
    Ali, Syed Kashif
    Mahmood, Q.
    Boukhris, Imed
    Al-Buriahi, M. S.
    RSC ADVANCES, 2025, 15 (07) : 5202 - 5213