Twisted bilayer Ice as a new class of hydrogen-bonding moiré materials

Liya Wang; Jian Jiang; Siyi Liu; Shuying Lin; Jiajie Yan; YinBo Zhu; Jun Xia; Ruijie Wang; Chengyuan Wang; Chun Tang; Xiao Cheng Zeng

doi:10.1038/s41467-025-63833-0

Twisted bilayer Ice as a new class of hydrogen-bonding moiré materials

Liya Wang, Jian Jiang^*, Siyi Liu, Shuying Lin, Jiajie Yan, YinBo Zhu, Jun Xia, Ruijie Wang, Chengyuan Wang, Chun Tang^*, Xiao Cheng Zeng^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

Abstract

Twisted bilayer van der Waals materials have become a transformative framework for the design of quantum and electronic devices, yet their counterparts, the twisted bilayer non-van der Waals materials, remain largely unexplored. Here, we report the first molecular-dynamics simulation evidence of the spontaneous formation of twisted bilayer ice with moiré patterns. Unlike the twisted bilayer van der Waals materials which can be produced by manually twisting one monolayer relative to another, twisted-bilayer-ice formation hinges on the structural adaptability of hydrogen bonds to achieve thermodynamic stability. First-principles molecular-dynamics simulations confirm the thermal stability of the twisted bilayer ice with two different moiré patterns, one with commensurate twist angle of 21.8° and another 27.8°. A phase diagram illustrates the stability region of twisted bilayer ice, providing guidance for future experimental validation. This work not only expands the family of two-dimensional ices but also advances the notion of twisted bilayer hydrogen-bonding materials, thereby offering opportunities to investigate emergent properties and potential applications of twisted bilayer non-van der Waals materials. © The Author(s) 2025.

Original language	English
Article number	8762
Number of pages	7
Journal	Nature Communications
Volume	16
Online published	1 Oct 2025
DOIs	https://doi.org/10.1038/s41467-025-63833-0
Publication status	Published - 2025

Funding

L.W. acknowledges partial support from the National Natural Science Foundation of China (NSFC) under grant 12102151 and Jiangsu Province Postdoctoral Foundation (Grant No. 2021K113B). J.J. acknowledges partial support from NSFC under grant 22303072. J.X. acknowledges partial support from NSFC under grant 12102422. R.W. acknowledges partial support from NSFC under grant 12350410370. C.T. acknowledges partial support from NSFC under grant 12072134. X.C.Z. acknowledges support from the Hong Kong Global STEM Professorship Scheme and the Research Grants Council of Hong Kong (GRF Grant No. 11204123 and No. 11302225).

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title = "Twisted bilayer Ice as a new class of hydrogen-bonding moir{\'e} materials",

abstract = "Twisted bilayer van der Waals materials have become a transformative framework for the design of quantum and electronic devices, yet their counterparts, the twisted bilayer non-van der Waals materials, remain largely unexplored. Here, we report the first molecular-dynamics simulation evidence of the spontaneous formation of twisted bilayer ice with moir{\'e} patterns. Unlike the twisted bilayer van der Waals materials which can be produced by manually twisting one monolayer relative to another, twisted-bilayer-ice formation hinges on the structural adaptability of hydrogen bonds to achieve thermodynamic stability. First-principles molecular-dynamics simulations confirm the thermal stability of the twisted bilayer ice with two different moir{\'e} patterns, one with commensurate twist angle of 21.8° and another 27.8°. A phase diagram illustrates the stability region of twisted bilayer ice, providing guidance for future experimental validation. This work not only expands the family of two-dimensional ices but also advances the notion of twisted bilayer hydrogen-bonding materials, thereby offering opportunities to investigate emergent properties and potential applications of twisted bilayer non-van der Waals materials. {\textcopyright} The Author(s) 2025.",

author = "Liya Wang and Jian Jiang and Siyi Liu and Shuying Lin and Jiajie Yan and YinBo Zhu and Jun Xia and Ruijie Wang and Chengyuan Wang and Chun Tang and Zeng, {Xiao Cheng}",

year = "2025",

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journal = "Nature Communications",

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T1 - Twisted bilayer Ice as a new class of hydrogen-bonding moiré materials

AU - Wang, Liya

AU - Jiang, Jian

AU - Liu, Siyi

AU - Lin, Shuying

AU - Yan, Jiajie

AU - Zhu, YinBo

AU - Xia, Jun

AU - Wang, Ruijie

AU - Wang, Chengyuan

AU - Tang, Chun

AU - Zeng, Xiao Cheng

PY - 2025

Y1 - 2025

N2 - Twisted bilayer van der Waals materials have become a transformative framework for the design of quantum and electronic devices, yet their counterparts, the twisted bilayer non-van der Waals materials, remain largely unexplored. Here, we report the first molecular-dynamics simulation evidence of the spontaneous formation of twisted bilayer ice with moiré patterns. Unlike the twisted bilayer van der Waals materials which can be produced by manually twisting one monolayer relative to another, twisted-bilayer-ice formation hinges on the structural adaptability of hydrogen bonds to achieve thermodynamic stability. First-principles molecular-dynamics simulations confirm the thermal stability of the twisted bilayer ice with two different moiré patterns, one with commensurate twist angle of 21.8° and another 27.8°. A phase diagram illustrates the stability region of twisted bilayer ice, providing guidance for future experimental validation. This work not only expands the family of two-dimensional ices but also advances the notion of twisted bilayer hydrogen-bonding materials, thereby offering opportunities to investigate emergent properties and potential applications of twisted bilayer non-van der Waals materials. © The Author(s) 2025.

AB - Twisted bilayer van der Waals materials have become a transformative framework for the design of quantum and electronic devices, yet their counterparts, the twisted bilayer non-van der Waals materials, remain largely unexplored. Here, we report the first molecular-dynamics simulation evidence of the spontaneous formation of twisted bilayer ice with moiré patterns. Unlike the twisted bilayer van der Waals materials which can be produced by manually twisting one monolayer relative to another, twisted-bilayer-ice formation hinges on the structural adaptability of hydrogen bonds to achieve thermodynamic stability. First-principles molecular-dynamics simulations confirm the thermal stability of the twisted bilayer ice with two different moiré patterns, one with commensurate twist angle of 21.8° and another 27.8°. A phase diagram illustrates the stability region of twisted bilayer ice, providing guidance for future experimental validation. This work not only expands the family of two-dimensional ices but also advances the notion of twisted bilayer hydrogen-bonding materials, thereby offering opportunities to investigate emergent properties and potential applications of twisted bilayer non-van der Waals materials. © The Author(s) 2025.

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DO - 10.1038/s41467-025-63833-0

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JO - Nature Communications

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Twisted bilayer Ice as a new class of hydrogen-bonding moiré materials

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