Graphene thermal conductivity from first principles

Previous theoretical work based on an optimized Tersoff interatomic potential found that the thermal conductivity of graphene is dominated by out-of-plane phonons in part due to reflection symmetry of the graphene sheet [1,2]. Since empirical potentials can have questionable predictive power, here we present calculations of the thermal conductivity of graphene using interatomic forces determined from \textit{first principles} coupled with a numerical solution to the Peierls-Boltzmann transport equation. We find good agreement with experiment for the calculated phonon dispersion and thermal conductivity of graphene and validate earlier theoretical results which used the optimized empirical potential. [1] J.H. Seol, \textit{et al}, \textit{Science} 328, 213 (2010). [2] L. Lindsay, \textit{et al}, \textit{Phys. Rev. B} 82, 115427 (2010).