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    Interaction of Monovacancies in Graphene

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    Type
    Article
    Authors
    Shi, Zhiming
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2017-01-24
    Online Publication Date
    2017-01-24
    Print Publication Date
    2017-02-02
    Permanent link to this record
    http://hdl.handle.net/10754/623854
    
    Metadata
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    Abstract
    We analyze the structural and electronic properties of graphene with high density monovacancies by first-principles and cluster expansion calculations in order to establish fundamental insights into the interaction between monovacancies in such conditions. The highest possible defect density is observed to exceed 7.1 atom% and, on the other hand, is bounded by 12.5 atom%. We demonstrate that the structural stability is controlled by the density of dangling bonds within a structure, for which we apply density functional tight bonding molecular dynamics calculations. Cluster expansion calculations are employed to determine the ground state structures as a function of the defect density. We observe a tendency of the monovacancies to form lines. Band structures and densities of states are calculated to evaluate the electronic properties. We find that the band dispersions around the Fermi energy are enhanced for increasing defect density, which indicates that the carrier mobility can be well controlled by means of this parameter.
    Citation
    Shi Z, Schwingenschlögl U (2017) Interaction of Monovacancies in Graphene. The Journal of Physical Chemistry C 121: 2459–2465. Available: http://dx.doi.org/10.1021/acs.jpcc.6b10910.
    Sponsors
    The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST. This publication was made possible by a National Priorities Research Program grant (NPRP 7-665-1-125) from the Qatar National Research Fund (a member of The Qatar Foundation). The statements made herein are solely the responsibility of the authors.
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry C
    DOI
    10.1021/acs.jpcc.6b10910
    Additional Links
    http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b10910
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.jpcc.6b10910
    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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