Exfoliation and Cleavage of Crystals from a Universal Potential
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , |
|---|---|
| Format: | Preprint |
| Publié: |
2025
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866912773683806208 |
|---|---|
| author | Barnowsky, Tom Timm, Carsten Friedrich, Rico |
| author_facet | Barnowsky, Tom Timm, Carsten Friedrich, Rico |
| contents | Exfoliation and cleavage create two-dimensional (2D) materials and surfaces with physical and chemical properties distinct from their bulk parents. The rising class of non-van der Waals (non-vdW) 2D materials derived from non-layered crystals provides a fascinating new platform - greatly expanding the landscape of low-dimensional materials. Current computational models, however, provide limited guidance: existing descriptors are largely tailored to vdW layered systems. Here, we introduce a general framework predicting crystal cleavage and exfoliable 2D subunits directly from bulk structures. At its core is a universal eXfoliation and Cleavage Potential (XCP) enabling large-scale screening of diverse materials at negligible computational cost. Applying this approach, we obtain 37,208 cleavable surfaces and candidate non-vdW 2D materials from which we investigate 2,377 likely exfoliable ones using high-throughput density functional theory. We identify sheets with square and rectangular lattices, semiconducting systems exhibiting an indirect-to-direct band-gap transition upon exfoliation, and first non-vdW 2D metals. Our study thus opens a systematic route to explore and design new 2D materials with unprecedented chemical and structural diversity. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_16721 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Exfoliation and Cleavage of Crystals from a Universal Potential Barnowsky, Tom Timm, Carsten Friedrich, Rico Materials Science Exfoliation and cleavage create two-dimensional (2D) materials and surfaces with physical and chemical properties distinct from their bulk parents. The rising class of non-van der Waals (non-vdW) 2D materials derived from non-layered crystals provides a fascinating new platform - greatly expanding the landscape of low-dimensional materials. Current computational models, however, provide limited guidance: existing descriptors are largely tailored to vdW layered systems. Here, we introduce a general framework predicting crystal cleavage and exfoliable 2D subunits directly from bulk structures. At its core is a universal eXfoliation and Cleavage Potential (XCP) enabling large-scale screening of diverse materials at negligible computational cost. Applying this approach, we obtain 37,208 cleavable surfaces and candidate non-vdW 2D materials from which we investigate 2,377 likely exfoliable ones using high-throughput density functional theory. We identify sheets with square and rectangular lattices, semiconducting systems exhibiting an indirect-to-direct band-gap transition upon exfoliation, and first non-vdW 2D metals. Our study thus opens a systematic route to explore and design new 2D materials with unprecedented chemical and structural diversity. |
| title | Exfoliation and Cleavage of Crystals from a Universal Potential |
| topic | Materials Science |
| url | https://arxiv.org/abs/2512.16721 |