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    Alloying as a Route to Monolayer Transition Metal Dichalcogenides with Improved Optoelectronic Performance: Mo(S1–xSex)2 and Mo1–yWyS2

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    Type
    Article
    Authors
    Shi, Zhiming
    Zhang, Qingyun
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2018-04-26
    Online Publication Date
    2018-04-26
    Print Publication Date
    2018-05-29
    Permanent link to this record
    http://hdl.handle.net/10754/627839
    
    Metadata
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    Abstract
    On the basis of first-principles and cluster expansion calculations, we propose an effective approach to realize monolayer transition metal dichalcogenides with sizable band gaps and improved optoelectronic performance. We show that monolayer Mo(S1–xSex)2 and Mo1–yWyS2 with x = 1/3, 2/3 and y = 1/3, 1/2, 2/3 are stable according to phonon calculations and realize 1T′ or 1T″ phases. The transition barriers from the 2H phase are lower than for monolayer MoS2, implying that the 1T′ or 1T″ phases can be achieved experimentally. Furthermore, it turns out that the 1T″ monolayer alloys with x = 1/3, 2/3 and y = 1/3, 2/3 are semiconductors with band gaps larger than 1 eV, due to trimerization. The visible light absorption and carrier mobility are strongly improved as compared to 2H monolayer MoS2, MoSe2, and WS2. Thus, the 1T″ monolayer alloys have the potential to expand the applications of transition metal dichalcogenides, for example, in solar cells.
    Citation
    Shi Z, Zhang Q, Schwingenschlögl U (2018) Alloying as a Route to Monolayer Transition Metal Dichalcogenides with Improved Optoelectronic Performance: Mo(S1–xSex)2 and Mo1–yWyS2. ACS Applied Energy Materials. Available: http://dx.doi.org/10.1021/acsaem.8b00288.
    Sponsors
    The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
    Publisher
    American Chemical Society (ACS)
    Journal
    ACS Applied Energy Materials
    DOI
    10.1021/acsaem.8b00288
    Additional Links
    https://pubs.acs.org/doi/10.1021/acsaem.8b00288
    ae974a485f413a2113503eed53cd6c53
    10.1021/acsaem.8b00288
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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