Accurate many-body calculation of electronic and optical band gap of bulk hexagonal boron nitride.

Phys Chem Chem Phys

Department of Physics, Faculty of Science, University of Ostrava, 30. dubna 22, 701 03 Ostrava, Czech Republic.

Published: February 2019

Many-body perturbational GW approximation in conjunction with the Bethe-Salpeter equation (BSE) has been employed to calculate accurate electronic and optical band gaps of bulk hexagonal boron nitride (h-BN) in the two most important stacking configurations, AA' and AB. The carefully converged results revealed h-BN as an indirect material (indirect gap ≈ 6.1 eV) with a huge excitonic effect (≈0.8 eV) in perfect agreement with recent experiments [Nat. Photonics, 2016, 10, 262; Appl. Phys. Lett., 2016, 109, 122101]. The K-H region of the first Brillouin zone has been shown as the most important for lowest optical excitations in h-BN. Surprisingly, simple scissor corrected DFT has described h-BN band structure at the GW level and subsequent time-dependent DFT with a suitable exchange correlation kernel has provided absorption spectra similar to the full GW+BSE spectra.

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http://dx.doi.org/10.1039/c8cp07328gDOI Listing

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