Dispersive and Flat Electronic Bands in Two-Dimensional Triphosphides
In this work, first-principles density-functional theory and the Bethe-Salpeter equation (BSE) together with tight-binding-based maximally localized Wannier functions (MLWF-TB) have been used to investigate the structural, electronic, and optical properties of two-dimensional (2D) metal triphosphides (XP3, X = Ga, Ge, As; In, Sn, Sb; Tl, Pb, and Bi). A noticeable feature is the appearance of flat and semiflat bands associated mainly with phosphorus atoms. Furthermore, molecular dynamics simulations show that these structures show a strong bond distortion at room temperatures, revealing the need for other stabilization mechanisms. Finally, we show that monolayered XP3 exhibits optical absorption with a strong excitonic effect, which makes these 2D materials promising candidates for future applications in electronic and photovoltaic devices.
Authors
- Dominike Pacine de Andrade Deus (ORCID: https://orcid.org/0000-0003-0330-7318)
- Alexandre C. Dias (ORCID: https://orcid.org/0000-0001-5934-8528)
- Andréia Luísa da Rosa (ORCID: https://orcid.org/0000-0002-2780-6448)
- Lucca Moraes Gomes
- Gabriel Elyas Gama Araújo
Institutions
- Universidade de Brasília (BR)
- Instituto Federal de Educação, Ciência e Tecnologia do Triângulo Mineiro (BR)
- Universidade Federal do Triângulo Mineiro (BR)
- FZU ‒ Institute of Physics of the Academy of Sciences of the Czech Republic (CZ)
- Universidade Federal de Goiás (BR)
Publication Details
- Journal
- ACS Applied Energy Materials
- Published
- 2025-07-24
- DOI
- https://doi.org/10.1021/acsaem.5c01687
- Primary Topic
- 2D Materials and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
- Conselho Nacional de Desenvolvimento Científico e Tecnológico
- Fundação de Amparo à Pesquisa do Estado de Minas Gerais
- Fundação de Apoio à Pesquisa do Distrito Federal