Abstract
We report diffusion quantum Monte Carlo (DMC) and many-body calculations of the electronic band gaps of monolayer and bulk hexagonal boron nitride (hBN). We find the monolayer band gap to be indirect. predicts much smaller quasiparticle gaps at both the single-shot and the partially self-consistent levels. In contrast, solving the Bethe-Salpeter equation on top of the calculation yields an exciton binding energy for the direct exciton at the 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 theory underestimates it.
2 More- Received 2 March 2020
- Accepted 23 April 2020
DOI:https://doi.org/10.1103/PhysRevB.101.205115
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