二维 WSeNH 中的大谷分裂和空位诱导的谷极化

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Ziqi Wang, Xuening Han and Yan Liang
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引用次数: 0

摘要

研究和操纵具有发展前景的二维(2D)半导体中的谷假空素对于加速谷电技术的发展至关重要。基于第一原理,我们在此报告 WSeNH 单层是一种潜在的二维谷电材料。研究发现,稳定的二维 WSeNH 具有半导体特性,其反转对称性被打破,在 K 点和 K'点形成一对能量衰减但不等价的谷。由于 W-dxy/dx2-y2 轨道具有很强的自旋轨道耦合强度,它在价带顶部表现出 425 meV 的巨大谷分裂,这对于产生吸引谷霍尔效应是非常合理的。此外,谷分裂和光学转变能量都可以通过外部应变进行有效调节。此外,我们还发现,通过引入氢空位,二维 WSeNH 可以很容易地实现 23 meV 的可观谷极化。这些发现不仅拓宽了二维辟谷材料系列,而且为辟谷操作提供了新的途径。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Large valley splitting and vacancy-induced valley polarization in two-dimensional WSeNH†

Large valley splitting and vacancy-induced valley polarization in two-dimensional WSeNH†

The investigation and manipulation of valley pseudospin in promising two-dimensional (2D) semiconductors are essential for accelerating the development of valleytronics. Based on first-principles, we herein report that the WSeNH monolayer is a potential 2D valleytronic material. It is found that stable 2D WSeNH exhibits a semiconducting character with broken inversion symmetry, forming a pair of energy-degenerate but inequivalent valleys at the K and K′ points. Arising from the strong spin–orbit coupling strength governed by the W-dxy/dx2y2 orbitals, it exhibits a large valley splitting of 425 meV at the top of the valence band, which makes it highly plausible for generating the attractive valley Hall effect. Moreover, both valley splitting and optical transition energy can be efficiently modulated by external strain. Furthermore, we find that a considerable valley polarization of 23 meV can be readily realized in 2D WSeNH by introducing hydrogen vacancies. These findings not only broaden the family of 2D valleytronic materials but also provide alternative avenues for valley manipulation.

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来源期刊
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
5.50
自引率
9.10%
发文量
2675
审稿时长
2.0 months
期刊介绍: Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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