Thermal transport in semiconductors studied by Monte Carlo simulations combined with the Green-Kubo formalism

In this paper, we demonstrate that it is possible to combine two computational approaches, usually used in very different contexts, namely, the Green-Kubo formalism and statistical solve Boltzmann transport equation calculate thermal conductivity of semiconductors. framework, first phonon solved by Monte Carlo method according Debye-Callaway or Holland formalisms, then flux autocorrelation calculated. This new approach has been implemented properties Si, Ge, GaN, C (diamond) an extended temperature range, from 50 600 K. The simulation results are compared with those given experimentation, good agreement.