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

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

doi:10.3969/j.issn.1000-5641.2019.02.013

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Mar. 2019

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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 Sciences), 2019, (2): 122-127. doi: 10.3969/j.issn.1000-5641.2019.02.013

Citation:

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 Sciences), 2019, (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

doi: 10.3969/j.issn.1000-5641.2019.02.013

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

Received Date: 2018-03-29
Publish Date: 2019-03-25

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.
- (C₄H₉NH₃)₂PbBr₄,
- 2D materials,
- electronic structure calculations

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References(19)

References

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