https://doi.org/10.1140/epjp/s13360-024-05166-3
Regular Article
First-principles calculations of the structural and optoelectronic properties of honeycomb borophene: strain and many-body effects
1
School of Physics, Damghan University, Damghan, Iran
2
Department of Physics, Isfahan University of Technology, Isfahan, Iran
Received:
20
February
2024
Accepted:
8
April
2024
Published online:
24
April
2024
In this study, we employ first-principle density functional theory (DFT) calculations, the GW approximation, and the Bethe–Salpeter equation (BSE) to investigate the structural stability, electronic structure, and optical properties of the honeycomb borophene (hcB) monolayer in its free-standing form. Our results reveal that the isolated bare hcB monolayer is unstable and exhibits severe metallic behavior in its electronic structure and optical spectra. However, the adsorption of light metals, such as beryllium (Be) atoms, onto the monolayer significantly improves its stability and optoelectronic properties. By calculating the phonon dispersions, we find that the Be-decorated hcB (Be-hcB) monolayer is structurally stable and behaves as a zero gap semiconductor at the DFT-GGA level. Interestingly, at the G0W0-RPA level, an indirect energy gap emerges in the electronic structure of the Be-hcB monolayer. Furthermore, under compressive/tensile uniaxial strain (ranging from − 5 to + 5%), the Be-hcB monolayer exhibits excellent dynamical stability. Additionally, the optical spectra of the Be-hcB monolayers at the G0W0-RPA and G0W0-BSE levels illustrate that the interband transitions are prominent in the entire spectra. Overall, our study shows that the Be-hcB monolayer is potentially useful in high-strain applications.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
