Descriptor-Based Classification of Interfacial Electronic Coupling in Janus XP3-Based 2D Heterostructures
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866917348807540736 |
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| author | Lima, Erika N. Pereira, Teldo A. S. Barboza, Elisangela S. Pacine, Dominike de Oliveira, Igor S. S. |
| author_facet | Lima, Erika N. Pereira, Teldo A. S. Barboza, Elisangela S. Pacine, Dominike de Oliveira, Igor S. S. |
| contents | Understanding and controlling interfacial electronic coupling in two-dimensional (2D) heterostructures is essential for designing functional materials for electronic, optoelectronic, and catalytic applications. Here, we investigate vertical heterobilayers constructed from two distinct XP3 monolayers (X = As, Ge, Sb, Bi, Sn, Al, Ga, and Pb) using first-principles density functional theory. The resulting Janus heterobilayers are energetically favorable and elastically stable, with electronic band gaps ranging from metallic and near-metallic to semiconducting regimes. Interlayer interactions induce significant band renormalization, including transitions between type I and type II alignment upon structural relaxation. To rationalize these effects, we establish a descriptor-based framework based on the metal metal interlayer distance, interfacial electron localization, and Bader charge redistribution. This combined analysis discriminates vdW-like, polar covalent, and ionic interaction regimes, with systematic trends governed by the average atomic number of the constituent elements. Optical absorption calculations indicate visible-to-near-infrared activity in selected systems, and band-edge alignment identifies promising candidates for selective redox processes. Overall, the proposed descriptor-based strategy provides a physically grounded route for identifying and engineering interfacial coupling in XP3 heterostructures and can be extended to other classes of two-dimensional material interfaces. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_16000 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Descriptor-Based Classification of Interfacial Electronic Coupling in Janus XP3-Based 2D Heterostructures Lima, Erika N. Pereira, Teldo A. S. Barboza, Elisangela S. Pacine, Dominike de Oliveira, Igor S. S. Materials Science Understanding and controlling interfacial electronic coupling in two-dimensional (2D) heterostructures is essential for designing functional materials for electronic, optoelectronic, and catalytic applications. Here, we investigate vertical heterobilayers constructed from two distinct XP3 monolayers (X = As, Ge, Sb, Bi, Sn, Al, Ga, and Pb) using first-principles density functional theory. The resulting Janus heterobilayers are energetically favorable and elastically stable, with electronic band gaps ranging from metallic and near-metallic to semiconducting regimes. Interlayer interactions induce significant band renormalization, including transitions between type I and type II alignment upon structural relaxation. To rationalize these effects, we establish a descriptor-based framework based on the metal metal interlayer distance, interfacial electron localization, and Bader charge redistribution. This combined analysis discriminates vdW-like, polar covalent, and ionic interaction regimes, with systematic trends governed by the average atomic number of the constituent elements. Optical absorption calculations indicate visible-to-near-infrared activity in selected systems, and band-edge alignment identifies promising candidates for selective redox processes. Overall, the proposed descriptor-based strategy provides a physically grounded route for identifying and engineering interfacial coupling in XP3 heterostructures and can be extended to other classes of two-dimensional material interfaces. |
| title | Descriptor-Based Classification of Interfacial Electronic Coupling in Janus XP3-Based 2D Heterostructures |
| topic | Materials Science |
| url | https://arxiv.org/abs/2603.16000 |