Tuning electronic and optical properties of CsPbI3 by applying strain: A first-principles theoretical study

被引：45
作者：
Jing, Huijuan [2 ]
Sa, Rongjian [1 ]
Xu, Ge [3 ]
机构：
[1] Minjiang Univ, Fujian Prov Key Lab Informat Proc & Intelligent C, Inst Oceanog, Fuzhou 350108, Fujian, Peoples R China
[2] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
[3] Minjiang Univ, Fujian Prov Key Lab Informat Proc & Intelligent C, Coll Comp & Control Engn, Fuzhou 350108, Fujian, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2019年 / 732卷
关键词：
Hydrostatic strain; CsPbI3; Electronic properties; Mechanical properties; First-principles calculations; LEAD HALIDE PEROVSKITES; VISIBLE-LIGHT RESPONSE; HYBRID PEROVSKITES; PHASE; AMORPHIZATION; EFFICIENCY; TRIHALIDE; TRANSPORT; SINGLE; CESIUM;
D O I：
10.1016/j.cplett.2019.136642
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In this study, the effect of hydrostatic strain on the structural, electronic and optical properties of CsPbI3 was investigated by using first-principles calculations. The calculated results show that the band gap of CsPbI3 can be tuned from 1.03 to 2.14 eV when the strain ranges from - 5% to 5%. A suitable band gap (1.34 eV) of CsPbI3 can be obtained under a strain of -3% (1.40 GPa). The calculated elastic constants further imply that this compound is stable under the abovementioned condition. Moreover, bandgap narrowing leads to the stronger optical absorption in the visible light region.
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页数：4
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共 40 条
  • [1] Topological nature in cubic phase of perovskite CsPbI3: By DFT
    Afsari, Mahsa
    Boochani, Arash
    Hantezadeh, Mohammadreza
    Elahi, Seyed Mohammad
    [J]. SOLID STATE COMMUNICATIONS, 2017, 259 : 10 - 15
  • [2] Electronic, optical and elastic properties of cubic perovskite CsPbI3: Using first principles study
    Afsari, Mahsa
    Boochani, Arash
    Hantezadeh, Mohammadreza
    [J]. OPTIK, 2016, 127 (23): : 11433 - 11443
  • [3] APPLIED PHYSICS Powering up perovskite photoresponse
    Bakr, Osman M.
    [J]. SCIENCE, 2017, 355 (6331) : 1260 - 1261
  • [4] Effect of hydrostatic strain on the electronic transport properties of CsPbI3
    Berdiyorov, G. R.
    Carignano, M. A.
    Madjet, M. E.
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2017, 137 : 314 - 317
  • [5] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS
    BLOCHL, PE
    JEPSEN, O
    ANDERSEN, OK
    [J]. PHYSICAL REVIEW B, 1994, 49 (23): : 16223 - 16233
  • [6] Born M., 1954, DYNAMICAL THEORY CRY
  • [7] Crystal organometal halide perovskites with promising optoelectronic applications
    Chen, Junnian
    Zhou, Shasha
    Jin, Shengye
    Li, Huiqiao
    Zhai, Tianyou
    [J]. JOURNAL OF MATERIALS CHEMISTRY C, 2016, 4 (01) : 11 - 27
  • [8] Inorganic caesium lead iodide perovskite solar cells
    Eperon, Giles E.
    Paterno, Giuseppe M.
    Sutton, Rebecca J.
    Zampetti, Andrea
    Haghighirad, Amir Abbas
    Cacialli, Franco
    Snaith, Henry J.
    [J]. JOURNAL OF MATERIALS CHEMISTRY A, 2015, 3 (39) : 19688 - 19695
  • [9] Formamidinium lead trihalide: a broadly tunable perovskite for efficient planar heterojunction solar cells
    Eperon, Giles E.
    Stranks, Samuel D.
    Menelaou, Christopher
    Johnston, Michael B.
    Herz, Laura M.
    Snaith, Henry J.
    [J]. ENERGY & ENVIRONMENTAL SCIENCE, 2014, 7 (03) : 982 - 988
  • [10] DFT Study of Mechanical Properties and Stability of Cubic Methylammonium Lead Halide Perovskites (CH3NH3PbX3, X = I, Br, Cl)
    Faghihnasiri, Mandi
    Izadifard, Morteza
    Ghazi, Mohammad Ebrahim
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 121 (48) : 27059 - 27070
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