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| Autori principali: | , , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2506.18850 |
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| _version_ | 1866908417389494272 |
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| author | Lee, Seungjun Lee, Eng Hock Kwon, Young-Kyun Koester, Steven J. Avouris, Phaedon Cherkassky, Vladimir Tersoff, Jerry Low, Tony |
| author_facet | Lee, Seungjun Lee, Eng Hock Kwon, Young-Kyun Koester, Steven J. Avouris, Phaedon Cherkassky, Vladimir Tersoff, Jerry Low, Tony |
| contents | The energy band alignment at the interface of van der Waals heterostructures (vdWHs) is a key design parameter for next-generation electronic and optoelectronic devices. Although the Anderson and midgap models have been widely adopted for bulk semiconductor heterostructures, they exhibit severe limitations when applied to vdWHs, particularly for type-III systems. Based on first-principles calculations for approximately $10^3$ vdWHs, we demonstrate these traditional models miss a critical dipole arising from interlayer charge spillage. We introduce a generalized linear response (gLR) model that includes this dipole through a quantum capacitance term while remaining analytically compact. With only two readily computed inputs, the charge neutrality level offset and the sum of the isolated-layer bandgaps, the gLR reproduces DFT band line-ups with $r^2\sim$0.9 across type-I, II, and III stacks. Machine-learning feature analysis confirms that these two descriptors dominate the underlying physics, indicating the model is near-minimal and broadly transferable. The gLR framework therefore provides both mechanistic insight and a fast, accurate surrogate for high-throughput screening of the vast vdW heterostructure design space. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_18850 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Generalized energy band alignment model for van der Waals heterostructures with a charge spillage dipole Lee, Seungjun Lee, Eng Hock Kwon, Young-Kyun Koester, Steven J. Avouris, Phaedon Cherkassky, Vladimir Tersoff, Jerry Low, Tony Materials Science The energy band alignment at the interface of van der Waals heterostructures (vdWHs) is a key design parameter for next-generation electronic and optoelectronic devices. Although the Anderson and midgap models have been widely adopted for bulk semiconductor heterostructures, they exhibit severe limitations when applied to vdWHs, particularly for type-III systems. Based on first-principles calculations for approximately $10^3$ vdWHs, we demonstrate these traditional models miss a critical dipole arising from interlayer charge spillage. We introduce a generalized linear response (gLR) model that includes this dipole through a quantum capacitance term while remaining analytically compact. With only two readily computed inputs, the charge neutrality level offset and the sum of the isolated-layer bandgaps, the gLR reproduces DFT band line-ups with $r^2\sim$0.9 across type-I, II, and III stacks. Machine-learning feature analysis confirms that these two descriptors dominate the underlying physics, indicating the model is near-minimal and broadly transferable. The gLR framework therefore provides both mechanistic insight and a fast, accurate surrogate for high-throughput screening of the vast vdW heterostructure design space. |
| title | Generalized energy band alignment model for van der Waals heterostructures with a charge spillage dipole |
| topic | Materials Science |
| url | https://arxiv.org/abs/2506.18850 |