A first principle investigation of organic-inorganic hybrid peroviskite (C4H9NH3)2PbBr4

doi:10.3969/j.issn.1000-5641.2019.02.013

Journal of East China Normal University(Natural Sc ›› 2019, Vol. 2019 ›› Issue (2): 122-127.doi: 10.3969/j.issn.1000-5641.2019.02.013

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A first principle investigation of organic-inorganic hybrid peroviskite (C₄H₉NH₃)₂PbBr₄

XIE Wei-jia, WANG Qian-qian, XIE Wen-hui

School of Physics and Materials Science, East China Normal University, Shanghai 200241, China

Received:2018-03-29 Online:2019-03-25 Published:2019-03-27

Abstract

Abstract: The structural and electronic properties of the two-dimensional (C₄H₉NH₃)₂PbBr₄ monolayer were investigated by employing first principle electronic structure calculations based on the density functional theory. The optical absorption properties were studied by further analyzing chemical bonding and orbital characteristics. In addition, the influence of a vertical electric field on the electronic structure was also investigated. The results demonstrate that there is a significant external electric field-driven energy gap modulation effect, and that the semiconductor energy gap should be closed when the external electric field is larger than 0.45 V/Å.

Key words: (C₄H₉NH₃)₂PbBr₄, 2D materials, electronic structure calculations

CLC Number:

O482.7

XIE Wei-jia, WANG Qian-qian, XIE Wen-hui. A first principle investigation of organic-inorganic hybrid peroviskite (C₄H₉NH₃)₂PbBr₄[J]. Journal of East China Normal University(Natural Sc, 2019, 2019(2): 122-127.

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A first principle investigation of organic-inorganic hybrid peroviskite (C₄H₉NH₃)₂PbBr₄

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