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

LY Wang and J Jiang and SY Liu and SY Lin and JJ Yan and YB Zhu and J Xia and RJ Wang and CY Wang and C Tang and XC Zeng, NATURE COMMUNICATIONS, 16, 8762 (2025).

DOI: 10.1038/s41467-025-63833-0

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 & eacute; 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 & eacute; patterns, one with commensurate twist angle of 21.8 degrees and another 27.8 degrees. 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.

Return to Publications page