Electronic structures and topological properties of TeSe2 monolayers

doi:10.1088/1674-1056/ac2489

中国物理B ›› 2021, Vol. 30 ›› Issue (11): 117304-117304.doi: 10.1088/1674-1056/ac2489

Electronic structures and topological properties of TeSe₂ monolayers

Zhengyang Wan(万正阳)¹, Hao Huan(郇昊)¹, Hairui Bao(鲍海瑞)¹, Xiaojuan Liu(刘晓娟)¹, and Zhongqin Yang(杨中芹)^1,2,†

1 State Key Laboratory of Surface Physics and Key Laboratory of Computational Physical Sciences(MOE) & Department of Physics, Fudan University, Shanghai 200433, China;
2 Collaborative Innovation Center of Advanced Microstructures, Nanjing 210093, China

收稿日期:2021-07-27 修回日期:2021-09-02 接受日期:2021-09-08 出版日期:2021-10-13 发布日期:2021-10-27
通讯作者: Zhongqin Yang E-mail:zyang@fudan.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11574051 and 11874117) and Natural Science Foundation of Shanghai, China (Grant No. 21ZR1408200).

Electronic structures and topological properties of TeSe₂ monolayers

Zhengyang Wan(万正阳)¹, Hao Huan(郇昊)¹, Hairui Bao(鲍海瑞)¹, Xiaojuan Liu(刘晓娟)¹, and Zhongqin Yang(杨中芹)^1,2,†

1 State Key Laboratory of Surface Physics and Key Laboratory of Computational Physical Sciences(MOE) & Department of Physics, Fudan University, Shanghai 200433, China;
2 Collaborative Innovation Center of Advanced Microstructures, Nanjing 210093, China

Received:2021-07-27 Revised:2021-09-02 Accepted:2021-09-08 Online:2021-10-13 Published:2021-10-27
Contact: Zhongqin Yang E-mail:zyang@fudan.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11574051 and 11874117) and Natural Science Foundation of Shanghai, China (Grant No. 21ZR1408200).

摘要/Abstract

摘要： The successfully experimental fabrication of two-dimensional Te monolayer films [Phys. Rev. Lett. 119 106101 (2017)] has promoted the researches on the group-VI monolayer materials. In this work, the electronic structures and topological properties of a group-VI binary compound of TeSe₂ monolayers are studied based on the density functional theory and Wannier function method. Three types of structures, namely, α-TeSe₂, β-TeSe₂, and γ-TeSe₂, are proposed for the TeSe₂ monolayer among which the α-TeSe₂ is found being the most stable. All the three structures are semiconductors with indirect band gaps. Very interestingly, the γ-TeSe₂ monolayer becomes a quantum spin Hall (QSH) insulator with a global nontrivial energy gap of 0.14 eV when a 3.5% compressive strain is applied. The opening of the global band gap is understood by the competition between the decrease of the local band dispersion and the weakening of the interactions between the Se p_x, p_y orbitals and Te p_x, p_y orbitals during the process. Our work realizes topological states in the group-VI monolayers and promotes the potential applications of the materials in spintronics and quantum computations.

关键词: two-dimensional material, monolayer TeSe₂, quantum spin Hall effect, topological insulator

Abstract: The successfully experimental fabrication of two-dimensional Te monolayer films [Phys. Rev. Lett. 119 106101 (2017)] has promoted the researches on the group-VI monolayer materials. In this work, the electronic structures and topological properties of a group-VI binary compound of TeSe₂ monolayers are studied based on the density functional theory and Wannier function method. Three types of structures, namely, α-TeSe₂, β-TeSe₂, and γ-TeSe₂, are proposed for the TeSe₂ monolayer among which the α-TeSe₂ is found being the most stable. All the three structures are semiconductors with indirect band gaps. Very interestingly, the γ-TeSe₂ monolayer becomes a quantum spin Hall (QSH) insulator with a global nontrivial energy gap of 0.14 eV when a 3.5% compressive strain is applied. The opening of the global band gap is understood by the competition between the decrease of the local band dispersion and the weakening of the interactions between the Se p_x, p_y orbitals and Te p_x, p_y orbitals during the process. Our work realizes topological states in the group-VI monolayers and promotes the potential applications of the materials in spintronics and quantum computations.

Key words: two-dimensional material, monolayer TeSe₂, quantum spin Hall effect, topological insulator

中图分类号: (Electronic structure of nanoscale materials and related systems)

73.22.-f

73.43.Nq (Quantum phase transitions) 31.15.es (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies)) 31.15.ae (Electronic structure and bonding characteristics)

Zhengyang Wan(万正阳), Hao Huan(郇昊), Hairui Bao(鲍海瑞), Xiaojuan Liu(刘晓娟), and Zhongqin Yang(杨中芹). Electronic structures and topological properties of TeSe₂ monolayers[J]. 中国物理B, 2021, 30(11): 117304-117304.

Zhengyang Wan(万正阳), Hao Huan(郇昊), Hairui Bao(鲍海瑞), Xiaojuan Liu(刘晓娟), and Zhongqin Yang(杨中芹). Electronic structures and topological properties of TeSe₂ monolayers[J]. Chin. Phys. B, 2021, 30(11): 117304-117304.

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Electronic structures and topological properties of TeSe₂ monolayers

Electronic structures and topological properties of TeSe₂ monolayers

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