A first principle investigation of organic-inorganic hybrid peroviskite (C4H9NH3)2PbBr4
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摘要: 采用基于密度泛函理论的第一原理计算方法研究了二维（C4H9NH3）2PbBr4单层结构的晶体结构和电子结构特性；通过进一步分析其化学成键和轨道特性，研究了光吸收性质.此外，还研究了外加垂直电场对其电子结构的影响，结果表明这种材料存在明显的电场驱动能隙调制效应，半导体能隙在外电场大于0.45 V/Å时关闭.
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关键词:
- (C4H9NH3)2PbBr4 /
- 二维材料 /
- 电子结构计算
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
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图 1 晶体结构示意图(左边:顶视图; 右边:侧视图)
Fig. 1 Illustration of the crystal structure (left: top view; right: side view)
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