Impurity-induced ferromagnetism and metallicity of WS2 monolayer

Hongping Li, Shuai Liu, Songlei Huang, Deqiang Yin, Changsheng Li, Zhongchang Wang

    研究成果: Article査読

    16 被引用数 (Scopus)

    抄録

    We perform a first-principles study of electronic structure and magnetic properties of V, Nb and Ta-doped WS2 monolayers. Formation energy calculations reveal that all the doped systems are thermodynamically more preferred under S-rich condition than W-rich condition, and that under either condition the incorporation of 5d Ta dopant into monolayer is the most favorable, followed by the incorporation of 4d Nb and 3d V. Electronic structure analysis reveals that all the doped systems show p-type doping and metallic character, i.e. metallicity in the V-doped case, while half-metallicity in the Nb and Ta-doped cases. Furthermore, ferromagnetism is induced by the impurities, which mainly comes from the coupling between unpaired d orbitals of the dopants and the nearest neighbors of W 5d and S 3p states. These findings indicate that doping metals in WS2 monolayers may act as a useful way to tailor the electronic structure of two-dimensional materials for many device applications.

    本文言語English
    ページ(範囲)2364-2369
    ページ数6
    ジャーナルCeramics International
    42
    2
    DOI
    出版ステータスPublished - 2016 2 1

    ASJC Scopus subject areas

    • セラミックおよび複合材料
    • プロセス化学およびプロセス工学
    • 電子材料、光学材料、および磁性材料
    • 表面、皮膜および薄膜
    • 材料化学

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