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Stacking-dependent quasiparticle and excitonic properties of bilayer o−B2N2

Na Li1, Ignacio Gonzalez Oliva1, Ronaldo Rodrigues Pela2, and Claudia Draxl1,3,*

  • *Contact author: claudia.draxl@physik.hu-berlin.de
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Phys. Rev. B 114, 225404 – Published 5 October, 2026

DOI: https://doi.org/10.1103/8n2m-pqlw

Abstract

Orthorhombic boron nitride (o−B2N2) has recently emerged as a promising two-dimensional semiconductor, yet most studies have so far focused on its monolayer. Using first-principles calculations, we systematically investigate the stacking-dependent electronic structure and optical response of bilayer o−B2N2. We demonstrate that different stacking configurations substantially modify the electronic structure, enabling the tunability of the quasiparticle band gap between slightly below 2 and about 3 eV while preserving a direct-gap character. The optical spectra exhibit pronounced anisotropy and are dominated by strong excitonic effects in the visible region, with exciton binding energies reaching up to 0.39 eV. Analysis of the exciton wave functions reveals a stacking-driven crossover in exciton character. While the AA′′, AB, and AB′ stackings host tightly bound intralayer excitons, AA, AA′, and AB′′ favor mixed intralayer-interlayer excitons, characterized by smaller binding energies. These findings establish a direct connection between stacking configuration, quasiparticle electronic structure, and excitonic properties in bilayer o−B2N2, highlighting stacking engineering as an effective route for tailoring the material's optoelectronic response.

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Phys. Rev. B 114, 225404– Published 5 October, 2026
  • Received 23 June 2026
  • Revised 13 August 2026
  • Accepted 26 August 2026
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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