Density functional theory analysis of structural, electronic, and optical properties of AInX3 (A = K, Rb, Cs and X = Cl, Br) perovskites

被引：0
|
作者：
Ullah, Sana [1 ,2 ]
Mu, Yanqi [1 ,2 ]
Xie, Guancai [1 ,2 ,3 ]
Gong, Jian Ru [1 ,2 ]
机构：
[1] Chinese Academy of Sciences (CAS) Center for Excellence in Nanoscience, CAS Key Laboratory of Nanosystem and Hierarchy Fabrication, National Center for Nanoscience and Technology, Beijing,100190, China
[2] University of Chinese Academy of Sciences, Beijing,100049, China
[3] Beijing Graphene Institute (BGI), Beijing,100095, China
来源：
MRS Communications | 2024年 / 14卷 / 06期
基金：
中国国家自然科学基金;
关键词：
Ab initio density functionals - Computation/computing - Cubic perovskite - Density-functional-theory - Electronic and optical properties - Electronic.structure - Inorganic metals - Lead-Free - Optical- - Property;
D O I：
10.1557/s43579-024-00662-0
中图分类号：
学科分类号：
摘要：
引用
收藏
页码：1431 / 1438
相关论文
共 50 条
  • [21] Electronic and optical properties of MAPbX3 perovskites (X = I, Br, Cl): a unified DFT and GW theoretical analysis
    Mosconi, Edoardo
    Umari, Paolo
    De Angelis, Filippo
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (39) : 27158 - 27164
  • [22] Theoretical studies on the structural, electronic and optical properties of orthorhombic perovskites CH3NH3PbX3(X = I, Br, Cl)
    Yi, Zhijun
    Fang, Zhou
    [J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2017, 110 : 145 - 151
  • [23] The impact of halogens on the structural, electronic, and optical properties of vacancy-ordered double perovskites Rb2SeX6 (X=I, Br, Cl)
    Zhang, Hao
    Ou, Tianji
    Jiang, Wei
    Wang, Xiaomeng
    Zhuang, Quan
    Feng, Shuang
    Sun, Yong
    Li, Peifang
    Ma, Xinjun
    [J]. JOURNAL OF SOLID STATE CHEMISTRY, 2024, 340
  • [24] Rb2PtX6 (X=I, Br, Cl) vacancy-ordered double perovskites: Effect of halogens on the structural, electronic, and optical properties
    Ou, Tianji
    Zhuang, Quan
    Yan, Huacai
    Feng, Shuang
    Li, Peifang
    Ma, Xinjun
    [J]. SOLID STATE COMMUNICATIONS, 2023, 370
  • [25] A DFT investigation of CsMgX3 (X = Cl, Br) halide perovskites: Electronic, thermoelectric and optical properties
    Sharma, Ramesh
    Dey, Aditya
    Dar, Sajad Ahmed
    Srivastava, Vipul
    [J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021, 1204
  • [26] First-principles study of structural, elastic, electronic and optical properties of perovskites XCaH3 (X = Cs and Rb) under pressure
    Ghebouli, B.
    Ghebouli, M. A.
    Fatmi, M.
    [J]. SOLID STATE SCIENCES, 2010, 12 (04) : 587 - 596
  • [27] Role of Methylammonium Rotation in Hybrid Halide MAPbX3 (X = I, Br, and CI) Perovskites by a Density Functional Theory Approach: Optical and Electronic Properties
    Mehdizadeh, Ali
    Akhtarianfar, Seyed Farshad
    Shojaei, Saeid
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 123 (11): : 6725 - 6734
  • [28] Revealing optoelectronic and transport properties of potential perovskites Cs2PdX6 (X = Cl, Br): A probe from density functional theory (DFT)
    Bhamu, K. C.
    Soni, Amit
    Sahariya, Jagrati
    [J]. SOLAR ENERGY, 2018, 162 : 336 - 343
  • [29] Structural, electronic and optical modeling of perovskite solar materials ASnX3 (A = Rb, K; X = Cl, Br): First principle investigations
    Khan, Karina
    Sahariya, Jagrati
    Soni, Amit
    [J]. MATERIALS CHEMISTRY AND PHYSICS, 2021, 262
  • [30] Structural, elastic, electronic, andoptical properties of layered TiNX (X = F, Cl, Br, I) compounds: a density functional theory study
    Hossain, M. M.
    Naqib, S. H.
    [J]. MOLECULAR PHYSICS, 2020, 118 (03)
12345