Electron-phonon coupling in semiconductors within the GW approximation

Abstract

The magnitude of the renormalization of the band gaps due to zero-point motions of the lattice is calculated for 18 semiconductors, including diamond and silicon. This particular collection of semiconductors constitute a wide range of band gaps and atomic masses. The renormalized electronic structures are obtained using stochastic methods to sample the displacement related to the vibrations in the lattice. Specifically, a recently developed one-shot method is utilized where only a single calculation is needed to get similar results as the one obtained by standard Monte-Carlo sampling. In addition, a fast real-space GW method is employed and the effects of G 0 W 0 corrections on the renormalization are also investigated. We find that the band-gap renormalizations inversely depend on the mass of the constituting ions, and that for the majority of investigated compounds the G 0 W 0 corrections to the renormalization are very small and thus not significant.