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

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.

arXiv commentRevTeX, 6 pages with 7 included png figures

References in corpus (13)

• Electric Field Effect in Atomically Thin Carbon Films
• Experimental Observation of Quantum Hall Effect and Berry's Phase in Graphene
• Thermal Properties of Graphene, Carbon Nanotubes and Nanostructured Carbon Materials
• BoltzTraP. A code for calculating band-structure dependent quantities
• Spin-orbit gap of graphene: First-principles calculations
• Band-structure topologies of graphene: spin-orbit coupling effects from first principles
• Electron Transport in Disordered Graphene Nanoribbons
• First-principles, atomistic thermodynamics for oxidation catalysis
• Improving the Efficiency of FP-LAPW Calculations
• Charge Transport in Disordered Graphene-Based Low Dimensional Materials
• Electrically tunable exchange splitting in bilayer graphene on monolayer Cr${}_2$X${}_2$Te${}_6$ with X=Ge, Si, and Sn
• Delocalization of electrons by cavity photons in transport through a quantum dot molecule
• Cavity-photon contribution to the effective interaction of electrons in parallel quantum dots

Cited by in corpus (17)

• Properties of BC${}_6$N monolayer derived by first-principle computation: Influences of interactions between dopant atoms
• Modeling electronic, mechanical, optical and thermal properties of graphene-like BC${}_6$N materials: Role of prominent BN-bonds
• Effects of bonded and non-bonded B/N codoping of graphene on its stability,\break interaction energy, electronic structure, and power factor
• Electronic and Optical properties of Metallic Nitride: A comparative study between the MN (M=Al, Ga, In, Tl) monolayers
• Spin-polarised DFT modeling of electronic, magnetic, thermal and optical properties of silicene doped with transition metals
• Electronic, thermal, and optical properties of graphene like SiC${}_x$ structures: Significant effects of Si atom configurations
• DFT study of tunable electronic, magnetic, thermal, and optical properties of a Ga${}_2$Si${}_6$ monolayer
• Role of interlayer spacing on electronic, thermal and optical properties of BN-codoped bilayer graphene:\break Influence of the interlayer and the induced dipole-dipole interactions
• High thermoelectric and optical conductivity driven by the interaction of Boron and Nitrogen dopant atoms with a 2D monolayer Beryllium Oxide
• Enhanced electronic and optical responses of Nitrogen- or Boron-doped BeO monolayer: First principle computation
• Properties of BSi${}_6$N monolayers derived by first-principle computation
• Interlayer interaction controlling the properties of AB- and AA-stacked bilayer graphene-like BC${}_{14}$N and Si${}_2$C${}_{14}$
• Study of BC${}_{14}$N-bilayer graphene: Effects of atomic spacing and interatomic interaction between B and N atoms
• Conversion of the stacking orientation of bilayer graphene due to \break the interaction of BN-dopants
• Modulation of electronic and thermal proprieties of TaMoS${}_2$ by controlling the repulsive interaction between Ta dopant atoms
• Optical conductivity enhancement and thermal reduction of BN-codoped MgO nanosheet: Significant effects of B-N atomic interaction
• Interaction effects in a two-dimensional AlSi${}_6$P nanosheet: A first-principles study on the electronic, mechanical, thermal, and optical properties