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    Proximity Mechanisms in Graphene: Insights from Density Functional Theory

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    Name:
    Maha Alattas - Dissertation - Final Draft.pdf
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    5.901Mb
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    Description:
    Maha Alattas - Dissertation - Final Draft
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    Type
    Dissertation
    Authors
    Alattas, Maha H. cc
    Advisors
    Schwingenschlögl, Udo cc
    Committee members
    Ooi, Boon S. cc
    Di Fabrizio, Enzo M. cc
    Diery, Wajood
    Program
    Material Science and Engineering
    KAUST Department
    Physical Science and Engineering (PSE) Division
    Date
    2018-11-27
    Embargo End Date
    2019-12-04
    Permanent link to this record
    http://hdl.handle.net/10754/630148
    
    Metadata
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    Access Restrictions
    At the time of archiving, the student author of this dissertation opted to temporarily restrict access to it. The full text of this dissertation became available to the public after the expiration of the embargo on 2019-12-04.
    Abstract
    One of the challenges in graphene fabrication is the production of large scale, high quality sheets. To study a possible approach to achieve quasi-freestanding graphene on a substrate by the intercalation of alkali metal atoms, Cs intercalation between graphene and Ni(111) is investigated. It is known that direct contact between graphene and Ni(111) perturbs the Dirac states. Cs intercalation restores the linear dispersion characteristic of Dirac fermions, which agrees with experiments, but the Dirac cone is shifted to lower energy, i.e., the graphene sheet is n-doped. Cs decouples the graphene sheet, while the spin polarization of Ni(111) does not extend through the intercalated atoms to the graphene sheet, for which we find virtually spin-degeneracy. In order to employ graphene in electronic applications, one requires a finite band gap. We engineer a band gap in metallic bilayer graphene by substitutional B and/or N doping. Specifically, the introduction of B-N pairs into bilayer graphene can be used to create a band gap that is stable against thermal fluctuations at room temperature. Introduction of B-N pairs into B and/or N doped bilayer graphene likewise hardly modifies the band dispersions, however, the size of the band gap is effectively tuned. We also study the influence of terrace edges on the electronic properties of graphene, considering bare edges and H, F, Cl, NH2 terminations. Periodic structural reconstruction is observed for the Cl and NH2 edge terminations due to interaction between the terminating atoms/groups. We observe that Cl edge termination p-dopes the terraces, while NH2 edge termination results in n-doping.
    Citation
    Alattas, M. H. (2018). Proximity Mechanisms in Graphene: Insights from Density Functional Theory. KAUST Research Repository. https://doi.org/10.25781/KAUST-9HS27
    DOI
    10.25781/KAUST-9HS27
    ae974a485f413a2113503eed53cd6c53
    10.25781/KAUST-9HS27
    Scopus Count
    Collections
    Dissertations; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program

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