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

R. J. Hunt, B. Monserrat, V. Zólyomi, and N. D. Drummond
Phys. Rev. B 101, 205115 – Published 11 May 2020

Abstract

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 G0W0 and the partially self-consistent GW0 levels. In contrast, solving the Bethe-Salpeter equation on top of the GW0 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.

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  • Received 2 March 2020
  • Accepted 23 April 2020

DOI:https://doi.org/10.1103/PhysRevB.101.205115

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

R. J. Hunt1, B. Monserrat2, V. Zólyomi3, and N. D. Drummond1

  • 1Department of Physics, Lancaster University, Lancaster LA1 4YB, United Kingdom
  • 2Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom
  • 3Hartree Centre, STFC Daresbury Laboratory, Daresbury WA4 4AD, United Kingdom

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Issue

Vol. 101, Iss. 20 — 15 May 2020

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