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Updated: Jul 5, 2025

Fabricating van der Waals Heterostructures with Precise Rotational Alignment
Published on: July 5, 2019
Moiré-of-Moiré phases formed in twisted graphene/hexagonal boron nitride heterostructures under high pressure
1State Key Laboratory of Mechanics and Control for Aerospace Structures, and College of Aerospace Engineering, Nanjing University of Aeronautics and Astronautics, No. 29 Yudao Street, Nanjing 210016, P. R. China. beenchang@nuaa.edu.cn.
Abstract:
The atomistic behavior and mechanical properties of twisted graphene/h-BN (T-GBN) heterostructures under hydrostatic high-pressure is investigated using density functional theory with the Perdew-Burke-Ernzerhof functional. Systematic explorations of T-GBN heterostructures with different twist angles (9.43°, 13.17°, and 21.78° characterized by moiré patterns) reveal that stable phases, denoted as Moiré-BC2N (m-BC2N), are formed. Notably, the m-BC2N (21.78°) phase maintains perfect sp3 hybridization, even upon complete relaxation to zero pressure, and its mechanical stability is confirmed; comprehensive mechanical evaluations unveil the crystal anisotropic attributes, further highlighting its exceptionally high hardness. Specifically, m-BC2N (21.78°) demonstrates an impressive hardness of 74.7 GPa. Furthermore, electronic structure analysis of m-BC2N exhibits wide bandgaps (Eg), , comparable to diamond, while m-BC2N (9.43°) exhibits a lower bandgap, . This study sheds light on designing novel BCN ternary structures with outstanding mechanical properties under high pressures.
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