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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

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


Title: Silicon on a graphene nanosheet with triangle- and dot-shape: Electronic structure, specific heat, and thermal conductivity from first-principle calculations
Author: Rashid, Hunar Omar
Abdullah, Nzar Rauf
Gudmundsson, Vidar   orcid.org/0000-0001-8939-3522
Date: 2019-12
Language: English
Scope: 102625
University/Institute: Háskóli Íslands
University of Iceland
School: School of Engineering and Natural Sciences (UI)
Verkfræði- og náttúruvísindasvið (HÍ)
Department: Science Institute (UI)
Raunvísindastofnun (HÍ)
Series: Results in Physics;15
ISSN: 2211-3797
DOI: 10.1016/j.rinp.2019.102625
Subject: Density Functional Theory; Electronic structure; Energy harvesting; Graphene; Thermal transport; Varmi; Orka; Eðlisfræði
URI: https://hdl.handle.net/20.500.11815/1538

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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.

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.

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Publisher's version (útgefin grein).

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This is an open access article under the CC BY license (http://creativecommons.org/licenses/BY/4.0/).T

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