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

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