Moiré patterns and inversion boundaries in graphene/hexagonal boron nitride bilayers

Thumbnail Image
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Degree programme
Physical Review Materials, Volume 7, issue 2
In this paper a systematic examination of graphene/hexagonal boron nitride (g/hBN) bilayers is presented, through a recently developed two-dimensional phase field crystal model that incorporates out-of-plane deformations. The system parameters are determined by closely matching the stacking energies and heights of g/hBN bilayers to those obtained from existing quantum-mechanical density functional theory calculations. Out-of-plane deformations are shown to reduce the energies of inversion domain boundaries in hBN, and the coupling between graphene and hBN layers leads to a bilayer defect configuration consisting of an inversion boundary in hBN and a domain wall in graphene. Simulations of twisted bilayers reveal the structure, energy, and elastic properties of the corresponding moiré patterns and show a crossover as the misorientation angle between the layers increases from a well-defined hexagonal network of domain boundaries and junctions to smeared-out patterns. The transition occurs when the thickness of domain walls approaches the size of the moiré patterns and coincides with the peaks in the average von Mises and volumetric stresses of the bilayer.
Funding Information: K.R.E. acknowledges support from the National Science Foundation (NSF) under Grant No. DMR-2006456 and Oakland University Technology Services high performance computing facility (Matilda). Z.-F.H. acknowledges support from NSF under Grant No. DMR-2006446. T.A-N. has been supported, in part, by the Academy of Finland through its QTF Center of Excellence program Grant No. 312298. K.R.E. also acknowledges useful discussions with M. Greb. Publisher Copyright: © 2023 American Physical Society.
Other note
Elder , K R , Huang , Z F & Ala-Nissila , T 2023 , ' Moiré patterns and inversion boundaries in graphene/hexagonal boron nitride bilayers ' , Physical Review Materials , vol. 7 , no. 2 , 024003 , pp. 1-11 .