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    Electronic and optical properties of van der Waals vertical heterostructures based on two-dimensional transition metal dichalcogenides: First-principles calculations

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    Type
    Article
    Authors
    Ren, Kai
    Sun, Minglei
    Luo, Yi
    Wang, Sake
    Xu, Yujing
    Yu, Jin
    Tang, Wencheng
    KAUST Department
    Physical Science and Engineering (PSE) Division
    Date
    2019-02-01
    Online Publication Date
    2019-02-01
    Print Publication Date
    2019-04
    Permanent link to this record
    http://hdl.handle.net/10754/631666
    
    Metadata
    Show full item record
    Abstract
    Four vertical heterostructures based on two-dimensional transition-metal dichalcogenides (TMDs) – MoS/GeC, MoSe/GeC, WS/GeC, and WSe/GeC, were studied by density functional theory calculations to investigate their structure, electronic characteristics, principle of photogenerated electron–hole separation, and optical-absorption capability. The optimized heterostructures were formed by van der Waals (vdW) forces and without covalent bonding. Their most stable geometric configurations and band structures display type-II band alignment, which allows them to spontaneously separate photogenerated electrons and holes. The charge difference and built-in electric field across the interface of these vdW heterostructures also contribute to preventing the photogenerated electron–hole recombination. Finally, the high optical absorption of the four TMD-based vdW heterostructures in the visible and near-infrared regions indicates their suitability for photocatalytic, photovoltaic, and optical devices.
    Citation
    Ren K, Sun M, Luo Y, Wang S, Xu Y, et al. (2019) Electronic and optical properties of van der Waals vertical heterostructures based on two-dimensional transition metal dichalcogenides: First-principles calculations. Physics Letters A. Available: http://dx.doi.org/10.1016/j.physleta.2019.01.060.
    Sponsors
    This work was supported by the Transformation project of scientific and technological achievements of JiangSu (BA2015077), National Natural Science Foundation of China (51675100), National Science and Technology Major Projects of Numerical control equipment (2016ZX04004008), the Innovation Project Foundation of Southeast University (3202008708), the National Science Foundation for Young Scientists of China (11704165) and the Science Foundation of Jinling Institute of Technology (40620064).
    Publisher
    Elsevier BV
    Journal
    Physics Letters A
    DOI
    10.1016/j.physleta.2019.01.060
    Additional Links
    https://www.sciencedirect.com/science/article/pii/S0375960119301094
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.physleta.2019.01.060
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division

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