Modeling buckling and topological defects in stacked two-dimensional layers of graphene and hexagonal boron nitride

نویسندگان

چکیده

In this paper, a two-dimensional phase field crystal model of graphene and hexagonal boron nitride (hBN) is extended to include out-of-plane deformations in stacked multilayer systems. As proof principle, the shown analytically reduce standard models flexible sheets small deformation limit. Applications strained sheets, dislocation dipoles, grain boundaries are used validate behavior single layer. For systems, parameters obtained match existing theoretical density functional theory calculations for graphene/graphene, hBN/hBN, graphene/hBN bilayers. More precisely, it that can be chosen closely stacking energies layer spacing calculated by Zhou et al. [Phys. Rev. B 92, 155438 (2015)]. Further validation presented study rotated bilayers boundaries. The flexibility illustrated simulations highlight impact complex microstructures one on other graphene/graphene bilayer.

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ژورنال

عنوان ژورنال: Physical Review Materials

سال: 2021

ISSN: ['2476-0455', '2475-9953']

DOI: https://doi.org/10.1103/physrevmaterials.5.034004