揭示二维范德华半导体的层间电子耦合

IF 4.6 2区 化学 Q2 CHEMISTRY, PHYSICAL
Yiqian Tian, Dabao Xie, Zehao Liu, Meiying Gong, Congmin Zhang, Jing Zhou, Xiaoshuang Chen and Haibo Shu*, 
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引用次数: 0

摘要

二维(2D)范德华半导体的层间电子耦合或杂化对层相关性质具有重要影响。然而,控制二维半导体系统层间耦合的基本机制仍然知之甚少,阻碍了对器件应用的层相关特性的精确控制。在此,我们提出了层间电子耦合的全面分类,并揭示了它如何影响一系列基于密度泛函理论(DFT)计算的二维半导体的层相关电子和光学特性。我们的结果表明,这些二维半导体的层间耦合强度由面外轨道的重叠程度决定,而面外轨道的重叠程度由价电子态的类型和耦合距离决定。以面外轨道相互作用为主的强耦合二维半导体,随着层数的变化,带隙变化显著,吸收峰位移显著。相反,弱耦合的二维半导体则是由于面内轨道相互作用或较大的耦合距离,使得其带隙和光吸收峰对层数的变化不敏感。这项工作揭示了二维半导体的层间电子耦合机制,并提出了利用层间耦合效应调制其电子和光电子特性以用于先进器件应用的可能性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Uncovering Interlayer Electronic Coupling in Two-Dimensional van der Waals Semiconductors

Uncovering Interlayer Electronic Coupling in Two-Dimensional van der Waals Semiconductors

Interlayer electronic coupling or hybridization in two-dimensional (2D) van der Waals semiconductors has a nontrivial impact on layer-dependent properties. However, the underlying mechanisms governing interlayer coupling in 2D semiconductor systems remain poorly understood, hindering precise control of their layer-dependent properties for device applications. Herein, we present a comprehensive classification of interlayer electronic coupling and reveal how it impacts the layer-dependent electronic and optical properties across a series of 2D semiconductors based on density-functional theory (DFT) calculations. Our results indicate that the interlayer coupling strength of these 2D semiconductors is governed by the overlapping degree of out-of-plane orbitals, which is determined by the type and coupling distance of valence electronic states. The strongly coupling 2D semiconductors dominated by out-of-plane orbital interactions exhibit significant variation in bandgap and a notable shift in absorption peaks with the change of layer number. Conversely, the weakly coupling 2D semiconductors originate from in-plane orbital interactions or large coupling distance, making their bandgaps and optical absorption peaks insensitive to the change of layer number. This work sheds light on the interlayer electronic coupling mechanism in 2D semiconductors and suggests the possibility of modulating their electronic and optoelectronic properties for advanced device applications by utilizing the interlayer coupling effect.

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来源期刊
The Journal of Physical Chemistry Letters
The Journal of Physical Chemistry Letters CHEMISTRY, PHYSICAL-NANOSCIENCE & NANOTECHNOLOGY
CiteScore
9.60
自引率
7.00%
发文量
1519
审稿时长
1.6 months
期刊介绍: The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.
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