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.
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 Science), 2019
, 2019(2)
: 122
-127
.
DOI: 10.3969/j.issn.1000-5641.2019.02.013
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中国综合性科技类核心期刊(北大核心)