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

Autor(es)

Elder, K. R. ^[1] ; Achim, V, C. ; Heinonen, V ^[2] ; Granato, E. ^{[3, 4]} ; Ying, S. C. ^[4] ; Ala-Nissila, T. ^{[4, 5, 6]}

Afiliação do(s) autor(es)

^[1] Oakland Univ, Dept Phys, Rochester, MI 48309 - USA

^[2] MIT, Dept Math, 77 Massachusetts Ave, Cambridge, MA 02139 - USA

^[3] Inst Nacl Pesquisas Espaciais, Lab Associado Sensores & Mat, BR-12227010 Sao Jose Dos Campos, SP - Brazil

^[4] Brown Univ, Dept Phys, POB 1843, Providence, RI 02912 - USA

^[5] Achim, C., V, Aalto Univ, QTF Ctr Excellence, Dept Appl Phys, Sch Sci, POB 11000, FI-00076 Espoo - Finland

^[6] Loughborough Univ, Interdisciplinary Ctr Math Modelling, Dept Math Sci, Loughborough LE11 3TU, Leics - England

• Tipo de documento: Artigo Científico
• Fonte: PHYSICAL REVIEW MATERIALS; v. 5, n. 3 MAR 12 2021.
• Citações Web of Science: 0

Resumo

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

• Processo FAPESP: 18/19586-9 - Dinâmica, defeitos topológicos e transições de fase em sistemas bidimensionais
• Beneficiário: Enzo Granato
• Modalidade de apoio: Auxílio à Pesquisa - Regular