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First-principles investigation on the thickness-dependent optoelectronic properties of two-dimensional perovskite BA2SnI4
Physica B: Condensed Matter ( IF 2.8 ) Pub Date : 2021-04-20 , DOI: 10.1016/j.physb.2021.413070
Meiping Liu , Yong Tang , Xiangli Zhong , Zheng Li , Yingtang Zhou , Jinbin Wang

Recently, Sn-based two-dimensional layered halide perovskites(Sn-2DLHP) with fine light-harvesting performances and longstanding stabilities have attracted considerable interests. However, the impact of thickness on the optoelectronic properties of Sn-2DLHP is still insufficiently known. In this work, we take BA2SnI4(BA=C4H9NH3+) as a representative to present theoretical studies of electronic structure, carrier mobilities, optical absorption, and exciton-binding energy to reveal the effect of thickness on the optoelectronic properties of Sn-2DLHP. Results show that the 2D-layered BA2SnI4 are direct bandgap semiconductors with absorption coefficients of up to 105 cm−1 and appreciable carrier mobilities, which all can be significantly modified by tuning thickness. Notably, the 2D-layered BA2SnI4 have large and thickness-dependent exciton-binding energies, indicating the 2D-layered BA2SnI4 may have more application potential in optoelectronic devices. Our theoretical work paves a theoretical foundation of potential applications for other Sn-2DLHP in optoelectronic devices.



中文翻译:

二维钙钛矿BA 2 SnI 4随厚度变化的光电特性的第一性原理研究

近来,具有良好的光收集性能和长期稳定性的基于Sn的二维层状卤化钙钛矿(Sn-2DLHP)引起了人们的极大兴趣。然而,厚度对Sn-2DLHP的光电性能的影响仍然是未知的。在这项工作中,我们以BA 2 SnI 4(BA = C 4 H 9 NH 3 +)为代表,介绍电子结构,载流子迁移率,光吸收和激子结合能的理论研究,以揭示厚度对Sn-2DLHP的光电性能。结果表明2D层BA 2 SnI 4是具有高达10 5  cm -1的吸收系数和可观的载流子迁移率的直接带隙半导体,所有这些都可以通过调整厚度来显着改变。值得注意的是,2D层的BA 2 SnI 4具有大且取决于厚度的激子结合能,这表明2D层的BA 2 SnI 4可能在光电器件中具有更大的应用潜力。我们的理论工作为光电器件中其他Sn-2DLHP的潜在应用奠定了理论基础。

更新日期:2021-05-18
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