First-principles study of the electrical and lattice thermal transport in monolayer and bilayer graphene

Abstract

We report the transport properties of monolayer and bilayer graphene from first principles calculations and Boltzmann transport theory (BTE). Our resistivity studies on monolayer graphene show Bloch-Gr$\ddot{\mathrm{u}}$neisen behavior in a certain range of chemical potentials. By substituting boron nitride in place of a carbon dimer of graphene, we predict a twofold increase in the Seebeck coefficient. A similar increase in the Seebeck coefficient for bilayer graphene under the influence of a small electric field $\sim 0.3$ eV has been observed in our calculations. Graphene with impurities shows a systematic decrease of electrical conductivity and mobility. We have also calculated the lattice thermal conductivities of monolayer graphene and bilayer graphene using phonon BTE which show excellent agreement with experimental data available in the temperature range 300-700\ K.

arXiv comment10 pages, 9 figures

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• Strain induced large enhancement of thermoelectric figure-of-merit ($ZT\sim 2$) in transition metal dichalcogenide monolayers ZrX${}_2$ (X= S, Se, Te)
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• Enhancement of thermoelectric figure-of-merit of Graphene upon BN-doping and sample length reduction
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