Joined edges in MoS2: metallic and half-metallic wires

    Authors

    D. Le;T. S. Rahman

    Comments

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    Abbreviated Journal Title

    J. Phys. Chem. C

    Keywords

    SINGLE-LAYER MOS2; AUGMENTED-WAVE METHOD; GRAIN-BOUNDARIES; MONOLAYER; MOS2; LARGE-AREA; VALLEY POLARIZATION; ATOMIC LAYERS; TRANSISTORS; GROWTH; Physics, Condensed Matter

    Abstract

    We present the results of first-principles electronic structure investigations, using spin-polarized density-functional-theory, of the electronic and geometric structures of the joined edges formed between two domains of single-layer MoS2. We find joined-edge defects to be metallic or half-metallic wires in the considered models. More interestingly, we find the signature of magnetism in the joined-edge defect formed between two Mo-terminated (1010) edges. Analysis of the geometric structure leads us to the conclusion that certain joined-edge defects undergo (2 x 1) reconstruction.

    Journal Title

    Journal of Physics-Condensed Matter

    Volume

    J. Phys.-Condes. Matter

    Issue/Number

    31

    Publication Date

    1-1-2013

    Document Type

    Article

    Language

    English

    First Page

    5

    WOS Identifier

    25

    ISSN

    0953-8984

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