A New Type of Large-Gap Quantum Spin Hall Insulator Material ZrSe5,Physica Status Solidi (B) - Basic Solid State Physics

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A New Type of Large-Gap Quantum Spin Hall Insulator Material ZrSe5
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2021-08-11 , DOI: 10.1002/pssb.202100256
Xing Wang _{1,

2} , Wenhui Wan ₁ , Yanfeng Ge ₁ , Jun Li ₁ , Yong Liu ₁

Affiliation

3D ZrSe₅ crystals are layered compounds with very weak interlayer bonding, from which a stable 2D system can easily be obtained. Using density functional theory (DFT), it is predicted that bulk ZrSe₅ is a weak topological insulator (WTI) with a bandgap of 0.157 eV and that single-layer ZrSe₅ is a promising candidate for quantum spin Hall (QSH) insulators, with a direct bandgap as large as 0.183 eV. These properties make this material suitable for room-temperature WTI and QSH-based applications. The orbital-resolved band structures, Z₂ invariants, surface states, and edge states further confirm the nontrivial topological nature of this material. In particular, the nontrivial topological states in single-layer ZrSe₅ are robust against mechanical strain, making them an excellent choice as a flexible substrate for device applications. These results pave a new way for future experimental studies on the QSH effect and open up opportunities for the development of advanced quantum devices and nanoscale systems.

中文翻译：

一种新型大间隙量子自旋霍尔绝缘体材料 ZrSe5

3D ZrSe ₅晶体是层间键合非常弱的层状化合物，可以很容易地从中获得稳定的2D系统。使用密度泛函理论 (DFT)，预测体 ZrSe ₅是带隙为 0.157 eV 的弱拓扑绝缘体 (WTI)，单层 ZrSe ₅是量子自旋霍尔 (QSH) 绝缘体的有希望的候选者，具有直接带隙高达 0.183 eV。这些特性使这种材料适用于室温 WTI 和基于 QSH 的应用。轨道分辨能带结构、Z ₂不变量、表面状态和边缘状态进一步证实了这种材料的非平凡拓扑性质。特别是，单层 ZrSe 中的非平凡拓扑状态₅对机械应变具有很强的抵抗力，使它们成为设备应用的柔性基板的绝佳选择。这些结果为未来对 QSH 效应的实验研究铺平了道路，并为先进量子器件和纳米级系统的发展开辟了机会。

更新日期：2021-08-11

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