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Effect of BN dimers on the stability, electronic, and thermal properties of monolayer graphene

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dc.contributor Háskóli Íslands
dc.contributor University of Iceland
dc.contributor.author Abdullah, Nzar Rauf
dc.contributor.author Abdalla, Danyal A.
dc.contributor.author Ahmed, Taha Y.
dc.contributor.author Abdulqadr, Sarbast W.
dc.contributor.author Rashid, Hunar Omar
dc.date.accessioned 2020-11-18T14:44:39Z
dc.date.available 2020-11-18T14:44:39Z
dc.date.issued 2020-09
dc.identifier.citation Abdullah, N. R., et al. (2020). "Effect of BN dimers on the stability, electronic, and thermal properties of monolayer graphene." Results in Physics 18: 103282.
dc.identifier.issn 2211-3797
dc.identifier.uri https://hdl.handle.net/20.500.11815/2216
dc.description Publisher's version (útgefin grein)
dc.description.abstract We theoretically investigate structural stability, electronic and thermal characteristic of boron and nitrogen codoped monolayer graphene using density functional theory and Boltzmann transport equation. Three types of BN dimers, ortho, meta, and para dimers, are identified at different concentration ratios of B and N atoms. Our DFT calculations suggest that the BN ortho dimers are structurally favorable configurations due to the lowest required formation energy. At low doping ratio, large bandgap for BN para dimer is predicted leading to high Seebeck coefficient and figure of merit. In addition, a large deviation in the Wiedemann–Franz ratio is also seen, and a maximum value of the Lorenz number is thus found. In contrast, at high doping ratio, high Seebeck coefficient and figure of merit are found for BN ortho dimer and a low Seebeck coefficient for BN para dimer is noticed. Furthermore, a small deviation in Lorenz number is found for high doping ratio where the distance between BN pair is large.
dc.description.sponsorship This work was financially supported by the University of Sulaimani and the Research center of Komar University of Science and Technology. The computations were performed on resources provided by the Division of Computational Nanoscience at the University of Sulaimani.
dc.format.extent 103282
dc.language.iso en
dc.publisher Elsevier BV
dc.relation.ispartofseries Results in Physics;18
dc.rights info:eu-repo/semantics/openAccess
dc.subject Density Functional Theory
dc.subject Electronic structure
dc.subject Energy harvesting
dc.subject Graphene
dc.subject Thermal transport
dc.subject Rafeindir
dc.title Effect of BN dimers on the stability, electronic, and thermal properties of monolayer graphene
dc.type info:eu-repo/semantics/article
dcterms.license This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
dc.description.version Peer Reviewed
dc.identifier.journal Results in Physics
dc.identifier.doi 10.1016/j.rinp.2020.103282
dc.relation.url https://www.sciencedirect.com/science/article/pii/S2211379720317496?via%3Dihub
dc.contributor.department Raunvísindastofnun (HÍ)
dc.contributor.department Science Institute (UI)
dc.contributor.school Verkfræði- og náttúruvísindasvið (HÍ)
dc.contributor.school School of Engineering and Natural Sciences (UI)

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