Electron-phonon scattering from Green’s function transport combined with molecular dynamics: Applications to mobility predictions

We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green’s function based transport calculations and molecular dynamics, we obtain a temperature dependent transmission from which we evaluate the mobility. We validate our approach by comparing to mobilities and conductivities obtained by the Boltzmann transport equation for different bulk and one-dimensional systems.

For bulk silicon and gold we compare against experimental values. We discuss limitations and advantages of each of the computational approaches.