Huge excitonic effects in layered hexagonal boron nitride

TL;DR

This paper uses advanced many-body perturbation theory to reveal that bulk hexagonal boron nitride exhibits strong, tightly confined excitonic effects with large binding energies, aligning well with experimental optical spectra.

Contribution

It provides a detailed first-principles analysis of excitonic effects in layered hexagonal boron nitride, highlighting the Frenkel nature and large binding energies of excitons.

Findings

Excitons are of the Frenkel type and tightly confined within layers.

Calculated exciton binding energy is significantly larger than previous models.

Optical spectra agree well with experimental data.

Abstract

The calculated quasiparticle band structure of bulk hexagonal boron nitride using the all-electron GW approximation shows that this compound is an indirect-band-gap semiconductor. The solution of the Bethe-Salpeter equation for the electron-hole two-particle Green function has been used to compute its optical spectra and the results are found in excellent agreement with available experimental data. A detailed analysis is made for the excitonic structures within the band gap and found that the excitons belong to the Frenkel class and are tightly confined within the layers. The calculated exciton binding energy is much larger than that obtained by Watanabe {\it et al} using a Wannier model to interpret their experimental results and assuming that h-BN is a direct-band-gap semiconductor.