Band engineering of valleytronics WSe2–MoS2 heterostructures via stacking form, magnetic moment and thickness

doi:10.1088/1674-1056/acb761

中国物理B ›› 2023, Vol. 32 ›› Issue (10): 107506-107506.doi: 10.1088/1674-1056/acb761

Band engineering of valleytronics WSe₂–MoS₂ heterostructures via stacking form, magnetic moment and thickness

Yanwei Wu(吴彦玮)^1,†, Zongyuan Zhang(张宗源)^1,‡, Liang Ma(马亮)², Tao Liu(刘涛)¹, Ning Hao(郝宁)³, Wengang Lü(吕文刚)⁴, Mingsheng Long(龙明生)¹, and Lei Shan(单磊)^1,§

1 Information Materials and Intelligent Sensing Laboratory of Anhui Province, Key Laboratory of Structure and Functional Regulation of Hybrid Materials of Ministry of Education, Institutes of Physical Science and Information Technology, Anhui University, Hefei 230601, China;
2 State Key Laboratory of Metastable Materials Science&Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, China;
3 Anhui Province Key Laboratory of Condensed Matter Physics at Extreme Conditions, High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031, China;
4 Beijing National center for Condensed Matter Physics, Beijing Key Laboratory for Nanomaterials and Nanodevices, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

收稿日期:2022-10-31 修回日期:2023-01-20 接受日期:2023-01-31 出版日期:2023-09-21 发布日期:2023-09-22
通讯作者: Yanwei Wu, Zongyuan Zhang, Lei Shan E-mail:wywss433@126.com;zongyuanzhang@ahu.edu.cn;lshan@ahu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 61975224 and 12104004), the University Synergy Innovation Program of Anhui Province (Grant No. GXXT-2020-050), the Fund of Anhui Provincial Natural Science Foundation (Grant No. 2008085MF206), New magnetoelectric materials and devices, the Recruitment Program for Leading Talent Team of Anhui Province 2020, State Key Laboratory of Luminescence and Applications (Grant No. SKLA-2021-03), and the Open Fund of Infrared and Low-Temperature Plasma Key Laboratory of Anhui Province (Grant No. IRKL2022KF03).

Band engineering of valleytronics WSe₂–MoS₂ heterostructures via stacking form, magnetic moment and thickness

1 Information Materials and Intelligent Sensing Laboratory of Anhui Province, Key Laboratory of Structure and Functional Regulation of Hybrid Materials of Ministry of Education, Institutes of Physical Science and Information Technology, Anhui University, Hefei 230601, China;
2 State Key Laboratory of Metastable Materials Science&Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, China;
3 Anhui Province Key Laboratory of Condensed Matter Physics at Extreme Conditions, High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031, China;
4 Beijing National center for Condensed Matter Physics, Beijing Key Laboratory for Nanomaterials and Nanodevices, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

Received:2022-10-31 Revised:2023-01-20 Accepted:2023-01-31 Online:2023-09-21 Published:2023-09-22
Contact: Yanwei Wu, Zongyuan Zhang, Lei Shan E-mail:wywss433@126.com;zongyuanzhang@ahu.edu.cn;lshan@ahu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 61975224 and 12104004), the University Synergy Innovation Program of Anhui Province (Grant No. GXXT-2020-050), the Fund of Anhui Provincial Natural Science Foundation (Grant No. 2008085MF206), New magnetoelectric materials and devices, the Recruitment Program for Leading Talent Team of Anhui Province 2020, State Key Laboratory of Luminescence and Applications (Grant No. SKLA-2021-03), and the Open Fund of Infrared and Low-Temperature Plasma Key Laboratory of Anhui Province (Grant No. IRKL2022KF03).

1. 2023-107506-SI.pdf(1425KB)

摘要/Abstract

摘要： Spin-valley polarization and bandgap regulation are critical in the developing of quantum devices. Here, by employing the density functional theory, we investigate the effects of stacking form, thickness and magnetic moment in the electronic structures of WSe$_{2}$-MoS$_{2}$ heterostructures. Calculations show that spin-valley polarization maintains in all situations. Increasing thickness of 2H-MoS$_{2}$ not only tunes the bandgap but also changes the degeneracy of the conduction band minimums (CBM) at $K/K_1$ points. Gradual increase of micro magnetic moment tunes the bandgap and raises the valence band maximums (VBM) at $\varGamma$ point. In addition, the regulation of band gap by the thickness of 2H-MoS$_{2}$ and introduced magnetic moment depends on the stacking type. Results suggest that WSe$_{2}$-MoS$_{2}$ heterostructure supports an ideal platform for valleytronics applications. Our methods also give new ways of optical absorption regulation in spin-valley devices.

关键词: valleytronics, thickness, stacking, magnetic moment

Abstract: Spin-valley polarization and bandgap regulation are critical in the developing of quantum devices. Here, by employing the density functional theory, we investigate the effects of stacking form, thickness and magnetic moment in the electronic structures of WSe$_{2}$-MoS$_{2}$ heterostructures. Calculations show that spin-valley polarization maintains in all situations. Increasing thickness of 2H-MoS$_{2}$ not only tunes the bandgap but also changes the degeneracy of the conduction band minimums (CBM) at $K/K_1$ points. Gradual increase of micro magnetic moment tunes the bandgap and raises the valence band maximums (VBM) at $\varGamma$ point. In addition, the regulation of band gap by the thickness of 2H-MoS$_{2}$ and introduced magnetic moment depends on the stacking type. Results suggest that WSe$_{2}$-MoS$_{2}$ heterostructure supports an ideal platform for valleytronics applications. Our methods also give new ways of optical absorption regulation in spin-valley devices.

Key words: valleytronics, thickness, stacking, magnetic moment

中图分类号: (Nuclear Density Functional Theory and extensions (includes Hartree-Fock and random-phase approximations))

21.60.Jz

31.15.ej (Spin-density functionals) 75.75.Lf (Electronic structure of magnetic nanoparticles) 71.20.-b (Electron density of states and band structure of crystalline solids)

Yanwei Wu(吴彦玮), Zongyuan Zhang(张宗源), Liang Ma(马亮), Tao Liu(刘涛), Ning Hao(郝宁), Wengang Lü(吕文刚), Mingsheng Long(龙明生), and Lei Shan(单磊). Band engineering of valleytronics WSe₂–MoS₂ heterostructures via stacking form, magnetic moment and thickness[J]. 中国物理B, 2023, 32(10): 107506-107506.

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Band engineering of valleytronics WSe₂–MoS₂ heterostructures via stacking form, magnetic moment and thickness

Band engineering of valleytronics WSe₂–MoS₂ heterostructures via stacking form, magnetic moment and thickness

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