Manipulation of the Rashba spin-orbit coupling of a distorted 1T-phase Janus WSSe monolayer: Dominant role of charge transfer and orbital components

Wenzhe Zhou, Jianyong Chen, Bei Zhang, Haiming Duan, and Fangping Ouyang
Phys. Rev. B 103, 195114 – Published 7 May 2021

Abstract

Janus monolayer materials, as the thinnest materials that may possess strong Rashba spin-orbit coupling, are helpful for the miniaturization of the charge-spin conversion devices. Using first-principles calculations, we investigated the structural stability and Rashba spin-orbit coupling of distorted 1T-phase Janus monolayer WSSe. Although the W atoms rotating around the Se atom are dynamically unstable in the stress-free state, the imaginary frequency disappears by applying a small compressive strain. From the perspectives of macroscopic charge transfer and microscopic atomic orbital compositions, the mechanism of the Rashba spin-orbit coupling strength of the distorted 1T-phase Janus monolayer WSSe was analyzed. The coupling strength can be greatly manipulated when −5 to 5% biaxial strain is applied. The charge transfer caused by the larger lattice constant and the rotation of the W atoms reduce the gradient of the potential so that the greater the electric polarization, the weaker the spin-orbit coupling. The coupling strength of different electronic states is determined by the proportion of the out-of-plane atomic orbitals, where dxz and dyz orbits play the dominant role. These results contribute to the design of materials with greater Rashba spin-orbit coupling and the understanding of its mechanism.

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  • Received 9 February 2021
  • Revised 19 March 2021
  • Accepted 22 March 2021

DOI:https://doi.org/10.1103/PhysRevB.103.195114

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Wenzhe Zhou1, Jianyong Chen2, Bei Zhang3,4, Haiming Duan4, and Fangping Ouyang1,3,4,*

  • 1State Key Laboratory of Powder Metallurgy, and Powder Metallurgy Research Institute, Central South University, Changsha 410083, People's Republic of China
  • 2College of Science, Guilin University of Aerospace Technology, Guilin 541004, People's Republic of China
  • 3School of Physics and Electronics, and Hunan Key Laboratory for Super-Microstructure and Ultrafast Process, Central South University, Changsha 410083, People's Republic of China
  • 4School of Physics and Technology, Xinjiang University, Urumqi 830046, People's Republic of China

  • *Corresponding author: ouyangfp06@tsinghua.org.cn

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Vol. 103, Iss. 19 — 15 May 2021

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