https://doi.org/10.1140/epjb/s10051-026-01160-z
Research - Condensed Matter
First-principles study of band alignment in 2D group-VA and VA–VA binary monolayers
1
School of Physics and Chemistry, Hunan First Normal University, 410205, Changsha, Hunan, China
2
Department of Mechanical Engineering and Materials Science, University of Pittsburgh, 15213, Pittsburgh, PA, USA
3
Changsha Rosetta Materials Technology Co., Ltd, 410205, Changsha, Hunan, China
a
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Received:
16
November
2025
Accepted:
25
March
2026
Published online:
27
May
2026
Abstract
First-principles calculation and the spin–orbit coupling (SOC) theory have been combined to comparatively investigate the electronic band alignment of group-VA and the effects of doping other group-VA elements on electronic structure of bismuthene, and Bi-based heterostructures. Calculations reveal that the evolution of band structure, electron affinity, and work function as a function of the constituent elements and their atomic number. Furthermore, based on the calculated vacuum-level alignment band offset diagrams for group-VA monolayers, including α‑/β‑VA (VA = P, As, Sb, Bi), s/o-Bi, and α‑/β‑Bi-VA (BiP, BiAs, BiSb) binary monolayers, we demonstrate that all three types of heterostructures, namely type-I (symmetric gap), type-II (staggered gap), and type-III (broken gap), can be formed between these materials. The derived results are in good agreement with other theoretical results in the literatures, which could provide guidance for the heterojunctions designing for the two-dimensional (2D) group-VA and Bi-VA monolayers.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2026
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.
