Electronic and magnetic properties of perfect, vacancy-doped, and nonmetal adsorbed MoSe2, MoTe2 and WS2 monolayers

文献情報

出版日 2011-08-02

DOI 10.1039/C1CP21159E

インパクトファクター 3.676

著者

Yandong Ma, Ying Dai, Meng Guo, Chengwang Niu, Jibao Lu, Baibiao Huang

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要旨

Very recently, two-dimensional nanosheets of MoSe2, MoTe2 and WS2 were successfully synthesized experimentally [Science, 2011, 331, 568]. In the present work, the electronic and magnetic properties of perfect, vacancy-doped, and nonmetal element (H, B, C, N, O, and F) adsorbed MoSe2, MoTe2 and WS2 monolayers are systematically investigated by means of first-principles calculations to give a detailed understanding of these materials. It is found that: (1) MoSe2, MoTe2 and WS2 exhibit surprising confinement-induced indirect-direct-gap crossover; (2) among all the neutral native vacancies of MoSe2, MoTe2 and WS2 monolayers, only the Mo vacancy in MoSe2 can induce spin-polarization and long-range antiferromagnetic coupling; (3) adsorption of nonmetal elements on the surface of MoSe2, MoTe2 and WS2 nanosheets can induce a local magnetic moment; H-absorbed WS2, MoSe2, and MoTe2 monolayers and F-adsorbed WS2 and MoSe2 monolayers show long-range antiferromagnetic coupling between local moments even when their distance is as long as ∼12 Å. These findings are a useful addition to the experimental studies of these new synthesized two-dimensional nanosheets, and suggest a new route to facilitate the design of spintronic devices for complementing graphene. Further experimental studies are expected to confirm the attractive predictions.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.