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Silicon on a graphene nanosheet with triangle- and dot-shape: Electronic structure, specific heat, and thermal conductivity from first-principle calculations

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dc.contributor Háskóli Íslands
dc.contributor University of Iceland
dc.contributor.author Rashid, Hunar Omar
dc.contributor.author Abdullah, Nzar Rauf
dc.contributor.author Gudmundsson, Vidar
dc.date.accessioned 2020-02-17T13:42:39Z
dc.date.available 2020-02-17T13:42:39Z
dc.date.issued 2019-12
dc.identifier.citation Rashid, Hunar Omar, et al. “Silicon on a Graphene Nanosheet with Triangle- and Dot-Shape: Electronic Structure, Specific Heat, and Thermal Conductivity from First-Principle Calculations.” Results in Physics, vol. 15, 2019, pp. Results in Physics, December 2019, Vol.15.
dc.identifier.issn 2211-3797
dc.identifier.uri https://hdl.handle.net/20.500.11815/1538
dc.description Publisher's version (útgefin grein).
dc.description.abstract The electronic structure, specific heat, and thermal conductivity of silicon embedded in a monolayer graphene nanosheet are studied using Density Functional Theory. Two different shapes of the substitutional Si doping in the graphene are studied, a triangular and a dot shape. The silicon doping of a graphene nanosheet, with the silicon atoms arranged in a triangular configuration in ortho- and para-positions, opens up a band gap transforming the sheet to a semiconducting material. The opening of the band gap is caused by the presence of the repulsion force between the silicon and carbon atoms decreasing the density of states around the Fermi energy. Consequently, the specific heat and the thermal conductivity of the system are suppressed. For graphene nanosheet doped with a dot-like configuration of silicon atoms, at the ortho-, meta-, and para-positions, the valence band crosses the Fermi level. This doping configuration increases the density of state at the Fermi level, but mobile charge are delocalized and diminished around the silicon atoms. As a result, the specific heat and the thermal conductivity are enhanced. Silicon substitutionally doped graphene nanosheets may be beneficial for photovoltaics and can further improve solar cell devices by controlling the geometrical configuration of the underlying atomic systems.
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 102625
dc.language.iso en
dc.publisher Elsevier BV
dc.relation.ispartofseries Results in Physics;15
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 Varmi
dc.subject Orka
dc.subject Eðlisfræði
dc.title Silicon on a graphene nanosheet with triangle- and dot-shape: Electronic structure, specific heat, and thermal conductivity from first-principle calculations
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/).T
dc.description.version Peer Reviewed
dc.identifier.journal Results in Physics
dc.identifier.doi 10.1016/j.rinp.2019.102625
dc.contributor.department Science Institute (UI)
dc.contributor.department Raunvísindastofnun (HÍ)
dc.contributor.school School of Engineering and Natural Sciences (UI)
dc.contributor.school Verkfræði- og náttúruvísindasvið (HÍ)

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