Electronic and optical properties of two-dimensional flat band triphosphides
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866910904294047744 |
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| author | Araujo, Gabriel Elyas Gama Gomes, Lucca Moraes Deus, Dominike Pacine de Andrade Dias, Alexandre Cavalheiro da Rosa, Andreia Luisa |
| author_facet | Araujo, Gabriel Elyas Gama Gomes, Lucca Moraes Deus, Dominike Pacine de Andrade Dias, Alexandre Cavalheiro da Rosa, Andreia Luisa |
| contents | In this work we use first-principles density-functional theory (DFT)
calculations combined with the maximally localized Wannier function
tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE)
formalism to investigate quasi-particle effects in 2D electronic and
optical properties of triphosphide based two-dimensional materials
XP$_3$ (X = Ga, Ge, As; In, Sn, Sb; Tl, Pb and Bi). We find that with
exception of InP$_3$, all structures have indirect band gap. A
noticeable feature is the appearance of flat valence bands associated
to phosphorous atoms, mainly in InP$_3$ and GaP$_3$ structures. Furthermore,
AIMD calculations show that 2D-XP$_3$ is stable at room temperature,
with exception of TlP$_3$ monolayer, which shows a strong distortion
yielding to a phase separation of the P and Tl layers. Finally, we show that
monolayered XP$_3$ exhibits optical absorption with strong excitonic
effects, thus revealing exciting features of these monolayered
materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_03993 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Electronic and optical properties of two-dimensional flat band triphosphides Araujo, Gabriel Elyas Gama Gomes, Lucca Moraes Deus, Dominike Pacine de Andrade Dias, Alexandre Cavalheiro da Rosa, Andreia Luisa Materials Science In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate quasi-particle effects in 2D electronic and optical properties of triphosphide based two-dimensional materials XP$_3$ (X = Ga, Ge, As; In, Sn, Sb; Tl, Pb and Bi). We find that with exception of InP$_3$, all structures have indirect band gap. A noticeable feature is the appearance of flat valence bands associated to phosphorous atoms, mainly in InP$_3$ and GaP$_3$ structures. Furthermore, AIMD calculations show that 2D-XP$_3$ is stable at room temperature, with exception of TlP$_3$ monolayer, which shows a strong distortion yielding to a phase separation of the P and Tl layers. Finally, we show that monolayered XP$_3$ exhibits optical absorption with strong excitonic effects, thus revealing exciting features of these monolayered materials. |
| title | Electronic and optical properties of two-dimensional flat band triphosphides |
| topic | Materials Science |
| url | https://arxiv.org/abs/2504.03993 |