中国物理B ›› 2018, Vol. 27 ›› Issue (6): 67102-067102.doi: 10.1088/1674-1056/27/6/067102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

The structural, electronic, and optical properties of organic-inorganic mixed halide perovskites CH3NH3Pb(I1-y Xy)3 (X=Cl, Br)

Miao Jiang(姜淼), Naihang Deng(邓乃航), Li Wang(王丽), Haiming Xie(谢海明), Yongqing Qiu(仇永清)   

  1. 1 Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
    2 National & Local United Engineering Laboratory for Power Battery, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China
  • 收稿日期:2018-01-04 修回日期:2018-04-03 出版日期:2018-06-05 发布日期:2018-06-05
  • 通讯作者: Yongqing Qiu E-mail:qiuyq466@nenu.edu.cn
  • 基金资助:
    Project supported by the Financial Support from the "12th Five-Year" Science and Technology Research Project of the Education Department of Jilin Province (Grant No.[2016]494) and the National Natural Science Foundation of China (Grant No.21173035).

The structural, electronic, and optical properties of organic-inorganic mixed halide perovskites CH3NH3Pb(I1-y Xy)3 (X=Cl, Br)

Miao Jiang(姜淼)1, Naihang Deng(邓乃航)1, Li Wang(王丽)1, Haiming Xie(谢海明),1,2, Yongqing Qiu(仇永清)1,2   

  1. 1 Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
    2 National & Local United Engineering Laboratory for Power Battery, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China
  • Received:2018-01-04 Revised:2018-04-03 Online:2018-06-05 Published:2018-06-05
  • Contact: Yongqing Qiu E-mail:qiuyq466@nenu.edu.cn
  • Supported by:
    Project supported by the Financial Support from the "12th Five-Year" Science and Technology Research Project of the Education Department of Jilin Province (Grant No.[2016]494) and the National Natural Science Foundation of China (Grant No.21173035).

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摘要： Methylammmonium lead iodide perovskites (CH3NH3PbI3) have received wide attention due to their superior optoelectronic properties. We performed first-principles calculations to investigate the structural, electronic, and optical properties of mixed halide perovskites CH3NH3Pb(I1-yXy)3 (X=Cl, Br; y=0, 0.33, 0.67). Our results reveal the reduction of the lattice constants and dielectric constants and enhancement of band gaps with increasing doping concentration of Cl-/Br- at I-. Electronic structure calculations indicate that the valance band maximum (VBM) is mainly governed by the halide p orbitals and Pb 6s orbitals, Pb 6p orbitals contribute the conduction band minimum (CBM) and doping does not change the direct semiconductor material. The organic cation[CH3NH3]+ does not take part in the formation of the band and only one electron donates to the considered materials. The increasing trends of the band gap with Cl content from y=0 (0.793 eV) to y=0.33 (0.953 eV) then to y=0.67 (1.126 eV). The optical absorption of the considered structures in the visible spectrum range is decreased but after doping the stability of the material is improving.

关键词: density functional theory, organic-inorganic perovskite, doping, absorption efficiency

Abstract: Methylammmonium lead iodide perovskites (CH3NH3PbI3) have received wide attention due to their superior optoelectronic properties. We performed first-principles calculations to investigate the structural, electronic, and optical properties of mixed halide perovskites CH3NH3Pb(I1-yXy)3 (X=Cl, Br; y=0, 0.33, 0.67). Our results reveal the reduction of the lattice constants and dielectric constants and enhancement of band gaps with increasing doping concentration of Cl-/Br- at I-. Electronic structure calculations indicate that the valance band maximum (VBM) is mainly governed by the halide p orbitals and Pb 6s orbitals, Pb 6p orbitals contribute the conduction band minimum (CBM) and doping does not change the direct semiconductor material. The organic cation[CH3NH3]+ does not take part in the formation of the band and only one electron donates to the considered materials. The increasing trends of the band gap with Cl content from y=0 (0.793 eV) to y=0.33 (0.953 eV) then to y=0.67 (1.126 eV). The optical absorption of the considered structures in the visible spectrum range is decreased but after doping the stability of the material is improving.

Key words: density functional theory, organic-inorganic perovskite, doping, absorption efficiency

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
87.16.A- (Theory, modeling, and simulations) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)) 52.25.Mq (Dielectric properties)