Large spin-orbit splitting in the conduction band of halogen (F, Cl, Br, and I) doped monolayer WS2 with spin-orbit coupling

Shaoqiang Guo, Yuyan Wang, Cong Wang, Zilong Tang, and Junying Zhang
Phys. Rev. B 96, 245305 – Published 15 December 2017

Abstract

Spin-orbit (SO) splitting in the conduction-band minimum (CBM) of monolayer WS2 plays a pivotal role in spintronics for spin-valley coupled electron. Using first-principles calculation, a large SO splitting at the K point in the CBM is achieved in halogen doped monolayer WS2 (83.55 meV for F doped 4 × 4 × 1 supercell) because of the strong spin-orbit coupling induced by the asymmetric electric field. We further clarify that the asymmetric electric field originates from the stronger trigonal prismatic ligand field and asymmetric surface charge distribution incurred by halogen doping. More importantly, halogen doping could be used to lift the degeneracy of K and K' valleys in the CBM of monolayer WS2 by breaking the time-reversal symmetry. This research proposes a feasible method to enlarge the SO splitting in the CBM of transition-metal dichalcogenides, advancing their application in valley spintronic devices.

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  • Received 31 December 2016
  • Revised 28 November 2017

DOI:https://doi.org/10.1103/PhysRevB.96.245305

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Shaoqiang Guo1, Yuyan Wang1, Cong Wang1, Zilong Tang2, and Junying Zhang1,*

  • 1Key Laboratory of Micro-nano Measurement, Manipulation and Physics (Ministry of Education), Department of Physics, Beihang University, Beijing 100191, China
  • 2State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China

  • *zjy@buaa.edu.cn

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Vol. 96, Iss. 24 — 15 December 2017

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