Excitons in twisted AA' hexagonal boron nitride bilayers

TL;DR

This paper presents a systematic, computationally efficient approach to study excitonic properties in twisted AA' hexagonal boron nitride bilayers, revealing how twist angles influence excitonic energies and wavefunctions.

Contribution

It introduces a model based on the Bethe-Salpeter equation and tight-binding wave functions to analyze excitons in twisted hBN bilayers at various angles, including incommensurate patterns.

Findings

Excitonic energies vary with twist angle.

The model accurately predicts absorption spectra.

Excitonic wavefunctions show localization depending on twist.

Abstract

The twisted hexagonal boron nitride (hBN) bilayer has demonstrated exceptional properties, particularly the existence of electronic flat bands without needing a magic angle, suggesting strong excitonic effects. Therefore, a systematic approach is presented to study the excitonic properties of twisted AA' hBN using the Bethe-Salpeter equation based on single-particle tight-binding wave functions. These are provided by a one-particle Hamiltonian that is parameterized to describe the main features of {\it ab initio} calculations. The Bethe-Salpeter equation is then solved in the so-called excitonic transition representation, which significantly reduces the problem dimensionality by exploiting the system's symmetries. Consequently, the excitonic energies and the excitonic wave functions are obtained from the direct diagonalization of the effective two-particle Hamiltonian of the Bethe-Salpeter equation. We have studied rotation angles as low as $7.34^{\circ}$. The model allows the study of commensurate and incommensurate moir\'e patterns at much lower computational cost than the {\it ab initio} version of the Bethe-Salpeter equation. Here, using the model and effective screening of the Keldysh type, we could obtain the absorption spectra and characterize the excitonic properties of twisted hBN bilayers for different rotation angles, demonstrating how this property affects the excitonic energies and localizations of their wavefunctions.