华东师范大学学报（自然科学版） >

2018 , Vol. 2018 >Issue 2: 101 - 108

DOI: https://doi.org/10.3969/j.issn.1000-5641.2018.02.010

物理学与电子学

二维过渡金属硫化物中Rashba自旋轨道耦合效应的电场调控研究

  • 姚群芳 ,
  • 蔡佳 ,
  • 龚士静
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  • 华东师范大学 极化材料与器件教育部重点实验室, 上海 200241
姚群芳,女,硕士研究生,研究方向为自旋电子学.E-mail:qfyao1175@163.com.

收稿日期: 2017-02-21

  网络出版日期: 2018-03-22

基金资助

上海市自然科学基金（14ZR1412700）；国家自然科学基金（61774059）

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Electrical manipulation of Rashba spin-orbit coupling in the two-dimensional transition metal dichalcogenide

  • YAO Qun-fang ,
  • CAI Jia ,
  • GONG Shi-jing
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  • Key Laboratory of Polar Materials and Devices, Ministry of Education, East China Normal University, Shanghai 200241, China

Received date: 2017-02-21

  Online published: 2018-03-22

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摘要

本文采用基于密度泛函理论的第一性原理计算方法，对6种二维过渡金属硫化物MX2（M=Mo，W；X=S，Se，Te）中的Rashba自旋轨道耦合效应进行了系统研究.对6种MX2材料施加垂直方向电场，发现阴离子X对于电场诱导的Rashba自旋轨道耦合效应起主要作用：X原子序数越大，电场诱导的Rashba劈裂也越大；阳离子M被阴离子X覆盖，对电场诱导的Rashba自旋劈裂影响较弱.因此，6种MX2单层的Rashba自旋劈裂大小依次为：WTe2 > MoTe2 > WSe2 > MoSe2 > WS2 > MoS2.施加电场后，从布里渊区中心Γ点到布里渊区边界K/K'点，自旋方向二维平面内转向垂直方向，并且随着电场的增加，面内自旋成分逐渐增加.

关键词： 二维过渡金属硫化物; Rashba自旋轨道耦合; 第一性原理计算

本文引用格式

姚群芳 , 蔡佳 , 龚士静 . 二维过渡金属硫化物中Rashba自旋轨道耦合效应的电场调控研究[J]. 华东师范大学学报（自然科学版）, 2018 , 2018(2) : 101 -108 . DOI: 10.3969/j.issn.1000-5641.2018.02.010

Abstract

Using the first-principles density functional theory calculations, we investigate the Rashba spin-orbit coupling of the transition metal dichalcogenide (TMD) monolayers MX2(M=Mo, W; X=S, Se, Te) induced by the external electric field. It is found that the anions X play an important role on the Rashba spin-orbit coupling effect. With the increase of the atomic number of X, Rashba spin-orbit splitting around the Γ point increases more distinctively, and the external electric field can hardly influence the cations because of the coverage by the anions. Thus the strength of the Rashba spin-orbit coupling follows the sequence:WTe2 > MoTe2 > WSe2 > MoSe2 > WS2 > MoS2. Furthermore, the distribution of the spin polarization along the high symmetry line Γ-K/K' turns from the vertical direction to the two-dimensional plane under the external electric fields, and the in-plane spin polarization distribution rises with the increase of the external electric field.

Key words： two-dimentional transition metal dichalcogenide; Rashba spin-orbit coupling; first-principles calculation

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