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.contributorHáskóli Íslandsen_US
dc.contributorUniversity of Icelanden_US
dc.contributor.authorRashid, Hunar Omar
dc.contributor.authorAbdullah, Nzar
dc.contributor.authorGudmundsson, Vidar
dc.contributor.departmentScience Institute (UI)en_US
dc.contributor.departmentRaunvísindastofnun (HÍ)en_US
dc.contributor.schoolSchool of Engineering and Natural Sciences (UI)en_US
dc.contributor.schoolVerkfræði- og náttúruvísindasvið (HÍ)en_US
dc.date.accessioned2020-02-17T13:42:39Z
dc.date.available2020-02-17T13:42:39Z
dc.date.issued2019-12
dc.descriptionPublisher's version (útgefin grein).en_US
dc.description.abstractThe 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.en_US
dc.description.sponsorshipThis 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.en_US
dc.description.versionPeer Revieweden_US
dc.format.extent102625en_US
dc.identifier.citationRashid, 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.en_US
dc.identifier.doi10.1016/j.rinp.2019.102625
dc.identifier.issn2211-3797
dc.identifier.journalResults in Physicsen_US
dc.identifier.urihttps://hdl.handle.net/20.500.11815/1538
dc.language.isoenen_US
dc.publisherElsevier BVen_US
dc.relation.ispartofseriesResults in Physics;15
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectElectronic structureen_US
dc.subjectEnergy harvestingen_US
dc.subjectGrapheneen_US
dc.subjectThermal transporten_US
dc.subjectVarmien_US
dc.subjectOrkaen_US
dc.subjectEðlisfræðien_US
dc.titleSilicon on a graphene nanosheet with triangle- and dot-shape: Electronic structure, specific heat, and thermal conductivity from first-principle calculationsen_US
dc.typeinfo:eu-repo/semantics/articleen_US
dcterms.licenseThis is an open access article under the CC BY license (http://creativecommons.org/licenses/BY/4.0/).Ten_US

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