The tunable interface charge transfer by polarization in two dimensional polar Al2O3/MoSO heterostructures,Journal of Materials Chemistry A

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The tunable interface charge transfer by polarization in two dimensional polar Al2O3/MoSO heterostructures
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2023-04-20 , DOI: 10.1039/d3ta01479g
Xinli Wang _{1,

2} , Juping Xu _{1,

2} , Peng-Fei Liu _{1,

2} , Bao-Tian Wang _{1,

2} , Wen Yin _{1,

2,

3}

Affiliation

It is crucial to understand the electronic properties of two-dimensional (2D) semiconductor heterostructures for better application in photocatalyst and nano-electronic devices. In this work, using first-principles calculations, taking quintuple-layer (QL) Al₂O₃ and a Janus MoSO monolayer with out-of-plane polarization as an example, we systematically study the electronic properties of QL-Al₂O₃/MoSO heterostructures. By changing the different polarization direction arrangements of QL-Al₂O₃/MoSO heterostructures, we find that the evolution of band alignment, spatial charge distribution and interface charge transfer is synergetic. Three parts are included: first, the tuning of band alignment corresponds to the tuning of the surface charge distribution of heterostructures. Second, the charge redistribution of two monolayers corresponds to the interface charge transfer of heterostructures. The charge transfer process contains the interlayer charge transfer and inner-layer charge transfer between two monolayers. Third, the unidirectional charge transfer process through the interface is driven by the inner polarization electric field. Our work not only clarifies the interface charge transfer mechanism that can be applicable to other 2D non-polar and polar heterostructures, but also provides a theoretical basis for the application of heterostructures.

中文翻译：

二维极性 Al2O3/MoSO 异质结构中通过极化进行的可调界面电荷转移

了解二维 (2D) 半导体异质结构的电子特性对于更好地应用于光催化剂和纳米电子器件至关重要。在这项工作中，我们使用第一性原理计算，以五层（QL）Al ₂ O ₃和具有面外极化的Janus MoSO 单层为例，系统地研究了QL-Al ₂ O ₃的电子性质/MoSO异质结构。_{通过改变QL-Al 2} O ₃的不同偏振方向排列/MoSO 异质结构，我们发现带排列，空间电荷分布和界面电荷转移的演变是协同的。包括三个部分：首先，带对齐的调整对应于异质结构表面电荷分布的调整。其次，两个单层的电荷重新分布对应于异质结构的界面电荷转移。电荷转移过程包括两个单分子层之间的层间电荷转移和内层电荷转移。第三，通过界面的单向电荷转移过程是由内部极化电场驱动的。我们的工作不仅阐明了可适用于其他二维非极性和极性异质结构的界面电荷转移机制，

更新日期：2023-04-20

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