arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2111.04590cond-mat.mtrl-sci
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二维Pb-I基钙钛矿中的Rashba和Dresselhaus效应

Rashba and Dresselhaus effects in 2D Pb-I-based perovskites

Benedikt Maurer, Christian Vorwerk, Claudia Draxl

摘要:

大块混合卤化物钙钛矿由显著的Rashba和Dresselhaus分裂控制。这表明这种效应不仅会影响它们的光电性能,而且会影响它们的二维层状亲戚的光电性能。这项工作的目的是了解如何不同的对称性破缺的方式影响这些材料中的这些效果。为此,采用模型结构,其中有机化合物被Cs原子取代。忽略无机层中可能的变形,导致具有组成Cs $_{n+1}$ Pb $_n$ I $_{3n+1}$的结构。利用全电子全势密度泛函理论程序\texttt{exciting},系统地研究了原子位移对$n=1$、2、3和$\infty$能带结构的影响.产生Rashba或Dresselhaus分裂的位移模式被识别,并且分裂的量被确定为位移的函数。此外,在带隙周围的电子态的自旋纹理进行了分析,以区分Rashba和Dresselhaus效应。这项研究揭示了在平面铅位移的起源最强的影响。

英文摘要:

Bulk hybride halide perovskites are governed by significant Rashba and Dresselhaus splitting. This indicates that such effects will not only affect their optoelectronic properties but also those of their two dimensional layered relatives. This work aims at understanding how different ways of symmetry breaking influence these effects in those materials. For this purpose, model structures are adopted where the organic compounds are replaced by Cs atoms. Disregarding possible distortions in the inorganic layers, results in structures with composition Cs$_{n+1}$Pb$_n$I$_{3n+1}$. Using the all-electron full-potential density-functional-theory code \texttt{exciting}, the impact of atomic displacement on the band structure is systematically studied for $n=1$, 2, 3 and $\infty$. The displacement patterns that yield Rashba or Dresselhaus splitting are identified, and the amount of the splitting is determined as a function of displacement. Furthermore, the spin textures in the electronic states around the band gap are analyzed to differentiate between Rashba and Dresselhaus effects. This study reveals in-plane Pb displacements as the origin of the strongest effects.

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