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    First-principles analysis of MoS2/Ti2C and MoS2/Ti2CY2 (Y=F and OH) all-2D semiconductor/metal contacts

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    First-principles analysis of MoS2 Ti2C and MoS2 Ti2CY2 (Y=F and OH) all-2D semiconductor metal contacts.pdf
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    Type
    Article
    Authors
    Gan, Liyong
    Huang, Dan
    Schwingenschlögl, Udo cc
    Zhao, Yu-Jun
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2013-06-13
    Permanent link to this record
    http://hdl.handle.net/10754/315764
    
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    Abstract
    First-principles calculations are used to explore the geometry, bonding, and electronic properties of MoS2/Ti2C and MoS2/Ti2CY2 (Y = F and OH) semiconductor/metal contacts. The structure of the interfaces is determined. Strong chemical bonds formed at the MoS2/Ti2C interface result in additional states next to the Fermi level, which extend over the three atomic layers of MoS2 and induce a metallic character. The interaction in MoS2/Ti2CY2, on the other hand, is weak and not sensitive to the specific geometry, and the semiconducting nature thus is preserved. The energy level alignment implies weak and strong n-type doping of MoS2 in MoS2/Ti2CF2 and MoS2/Ti2C(OH)2, respectively. The corresponding n-type Schottky barrier heights are 0.85 and 0.26 eV. We show that the MoS2/Ti2CF2 interface is close to the Schottky limit. At the MoS2/Ti2C(OH)2 interface, we find that a strong dipole due to charge rearrangement induces the Schottky barrier. The present interfaces are well suited for application in all-two-dimensional devices.
    Citation
    Gan L-Y, Zhao Y-J, Huang D, Schwingenschlögl U (2013) First-principles analysis of MoS2/Ti2C and MoS2/Ti2CY2 (Y=F and OH) all-2D semiconductor/metal contacts. Phys Rev B 87. doi:10.1103/PhysRevB.87.245307
    Publisher
    American Physical Society (APS)
    Journal
    Physical Review B
    DOI
    10.1103/PhysRevB.87.245307
    Additional Links
    http://link.aps.org/doi/10.1103/PhysRevB.87.245307
    ae974a485f413a2113503eed53cd6c53
    10.1103/PhysRevB.87.245307
    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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