Diffusion quantum Monte Carlo and GW study of the electronic properties of monolayer and bulk hexagonal boron nitride

摘要

We report diffusion quantum Monte Carlo (DMC) and many-body GW calculations of the electronic band gaps of monolayer and bulk hexagonal boron nitride (hBN). We find the monolayer band gap to be indirect. GW predicts much smaller quasiparticle gaps at both the single-shot G_0W_0 and the partially self-consistent GW_0 levels. In contrast, solving the Bethe-Salpeter equation on top of the GW_0 calculation yields an exciton binding energy for the direct exciton at the K point in close agreement with the DMC value. Vibrational renormalization of the electronic band gap is found to be significant in both the monolayer and the bulk. Taking vibrational effects into account, DMC overestimates the band gap of bulk hBN, while GW theory underestimates it.