Spontaneous curvature in two-dimensional van der Waals heterostructures
Abstract Two-dimensional (2D) van der Waals heterostructures consist of different 2D crystals with diverse properties, constituting the cornerstone of the new generation of 2D electronic devices. Yet interfaces in heterostructures inevitably break bulk symmetry and structural continuity, resulting i...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-01-01
|
| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-025-56055-x |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832594549821669376 |
|---|---|
| author | Yuxiang Gao Fenglin Deng Ri He Zhicheng Zhong |
| author_facet | Yuxiang Gao Fenglin Deng Ri He Zhicheng Zhong |
| author_sort | Yuxiang Gao |
| collection | DOAJ |
| description | Abstract Two-dimensional (2D) van der Waals heterostructures consist of different 2D crystals with diverse properties, constituting the cornerstone of the new generation of 2D electronic devices. Yet interfaces in heterostructures inevitably break bulk symmetry and structural continuity, resulting in delicate atomic rearrangements and novel electronic structures. In this paper, we predict that 2D interfaces undergo “spontaneous curvature”, which means when two flat 2D layers approach each other, they inevitably experience out-of-plane curvature. Based on deep-learning-assisted large-scale molecular dynamics simulations, we observe significant out-of-plane displacements up to 3.8 Å in graphene/BN bilayers induced by curvature, producing a stable hexagonal moiré pattern, which agrees well with experimentally observations. Additionally, the out-of-plane flexibility of 2D crystals enables the propagation of curvature throughout the system, thereby influencing the mechanical properties of the heterostructure. These findings offer fundamental insights into the atomic structure in 2D van der Waals heterostructures and pave the way for their applications in devices. |
| format | Article |
| id | doaj-art-65242a60c66e4be18f03567e92a6b166 |
| institution | Kabale University |
| issn | 2041-1723 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Nature Communications |
| spelling | doaj-art-65242a60c66e4be18f03567e92a6b1662025-01-19T12:30:41ZengNature PortfolioNature Communications2041-17232025-01-0116111010.1038/s41467-025-56055-xSpontaneous curvature in two-dimensional van der Waals heterostructuresYuxiang Gao0Fenglin Deng1Ri He2Zhicheng Zhong3School of Artificial Intelligence and Data Science, University of Science and Technology of ChinaSchool of Artificial Intelligence and Data Science, University of Science and Technology of ChinaKey Laboratory of Magnetic Materials Devices & Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of SciencesSchool of Artificial Intelligence and Data Science, University of Science and Technology of ChinaAbstract Two-dimensional (2D) van der Waals heterostructures consist of different 2D crystals with diverse properties, constituting the cornerstone of the new generation of 2D electronic devices. Yet interfaces in heterostructures inevitably break bulk symmetry and structural continuity, resulting in delicate atomic rearrangements and novel electronic structures. In this paper, we predict that 2D interfaces undergo “spontaneous curvature”, which means when two flat 2D layers approach each other, they inevitably experience out-of-plane curvature. Based on deep-learning-assisted large-scale molecular dynamics simulations, we observe significant out-of-plane displacements up to 3.8 Å in graphene/BN bilayers induced by curvature, producing a stable hexagonal moiré pattern, which agrees well with experimentally observations. Additionally, the out-of-plane flexibility of 2D crystals enables the propagation of curvature throughout the system, thereby influencing the mechanical properties of the heterostructure. These findings offer fundamental insights into the atomic structure in 2D van der Waals heterostructures and pave the way for their applications in devices.https://doi.org/10.1038/s41467-025-56055-x |
| spellingShingle | Yuxiang Gao Fenglin Deng Ri He Zhicheng Zhong Spontaneous curvature in two-dimensional van der Waals heterostructures Nature Communications |
| title | Spontaneous curvature in two-dimensional van der Waals heterostructures |
| title_full | Spontaneous curvature in two-dimensional van der Waals heterostructures |
| title_fullStr | Spontaneous curvature in two-dimensional van der Waals heterostructures |
| title_full_unstemmed | Spontaneous curvature in two-dimensional van der Waals heterostructures |
| title_short | Spontaneous curvature in two-dimensional van der Waals heterostructures |
| title_sort | spontaneous curvature in two dimensional van der waals heterostructures |
| url | https://doi.org/10.1038/s41467-025-56055-x |
| work_keys_str_mv | AT yuxianggao spontaneouscurvatureintwodimensionalvanderwaalsheterostructures AT fenglindeng spontaneouscurvatureintwodimensionalvanderwaalsheterostructures AT rihe spontaneouscurvatureintwodimensionalvanderwaalsheterostructures AT zhichengzhong spontaneouscurvatureintwodimensionalvanderwaalsheterostructures |