Critical thickness for interface misfit dislocation formation in two-dimensional materials

Brian C. McGuigan, Pascal Pochet, Harley T. Johnson

Research output: Contribution to journalArticle

Abstract

In-plane heterostructures of two-dimensional (2D) materials form interface misfit dislocations to relieve lattice mismatch strain, much like heterostructures of 3D materials. Here, using graphene-hexagonal boron nitride (h-BN) as a model system, we consider interface misfit dislocations in 2D lateral heterostructures resting on a flat support layer that prevents out-of-plane deformation. Using an accurate empirical interatomic potential, we carry out a rigorous energetic analysis of the graphene/h-BN interface with 5-7 or 8-6 dislocation cores. We define and extract critical thicknesses for the formation of an interface misfit dislocation in the heterostructure, for the limiting cases when the h-BN or graphene domains are significantly different in size (equivalent to the classic 3D thin film critical thickness problem), and the intermediate case, where the h-BN and graphene domains are of comparable size (equivalent to the classic 3D compliant substrate problem). This makes it possible to compare the alternative dislocation core structures and to determine the resulting dislocation core energy in a continuum analysis. It also reveals a design space where defect-free heterostructures can be grown.

Original languageEnglish (US)
Article number214103
JournalPhysical Review B
Volume93
Issue number21
DOIs
StatePublished - Jun 6 2016

Fingerprint

Dislocations (crystals)
Graphite
Boron nitride
Heterojunctions
Graphene
boron nitrides
graphene
Lattice mismatch
Thin films
Defects
boron nitride
continuums
Substrates
defects
thin films

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Critical thickness for interface misfit dislocation formation in two-dimensional materials. / McGuigan, Brian C.; Pochet, Pascal; Johnson, Harley T.

In: Physical Review B, Vol. 93, No. 21, 214103, 06.06.2016.

Research output: Contribution to journalArticle

@article{536b9b9e17954f9faed847239b5be6b5,
title = "Critical thickness for interface misfit dislocation formation in two-dimensional materials",
abstract = "In-plane heterostructures of two-dimensional (2D) materials form interface misfit dislocations to relieve lattice mismatch strain, much like heterostructures of 3D materials. Here, using graphene-hexagonal boron nitride (h-BN) as a model system, we consider interface misfit dislocations in 2D lateral heterostructures resting on a flat support layer that prevents out-of-plane deformation. Using an accurate empirical interatomic potential, we carry out a rigorous energetic analysis of the graphene/h-BN interface with 5-7 or 8-6 dislocation cores. We define and extract critical thicknesses for the formation of an interface misfit dislocation in the heterostructure, for the limiting cases when the h-BN or graphene domains are significantly different in size (equivalent to the classic 3D thin film critical thickness problem), and the intermediate case, where the h-BN and graphene domains are of comparable size (equivalent to the classic 3D compliant substrate problem). This makes it possible to compare the alternative dislocation core structures and to determine the resulting dislocation core energy in a continuum analysis. It also reveals a design space where defect-free heterostructures can be grown.",
author = "McGuigan, {Brian C.} and Pascal Pochet and Johnson, {Harley T.}",
year = "2016",
month = "6",
day = "6",
doi = "10.1103/PhysRevB.93.214103",
language = "English (US)",
volume = "93",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Physical Society",
number = "21",

}

TY - JOUR

T1 - Critical thickness for interface misfit dislocation formation in two-dimensional materials

AU - McGuigan, Brian C.

AU - Pochet, Pascal

AU - Johnson, Harley T.

PY - 2016/6/6

Y1 - 2016/6/6

N2 - In-plane heterostructures of two-dimensional (2D) materials form interface misfit dislocations to relieve lattice mismatch strain, much like heterostructures of 3D materials. Here, using graphene-hexagonal boron nitride (h-BN) as a model system, we consider interface misfit dislocations in 2D lateral heterostructures resting on a flat support layer that prevents out-of-plane deformation. Using an accurate empirical interatomic potential, we carry out a rigorous energetic analysis of the graphene/h-BN interface with 5-7 or 8-6 dislocation cores. We define and extract critical thicknesses for the formation of an interface misfit dislocation in the heterostructure, for the limiting cases when the h-BN or graphene domains are significantly different in size (equivalent to the classic 3D thin film critical thickness problem), and the intermediate case, where the h-BN and graphene domains are of comparable size (equivalent to the classic 3D compliant substrate problem). This makes it possible to compare the alternative dislocation core structures and to determine the resulting dislocation core energy in a continuum analysis. It also reveals a design space where defect-free heterostructures can be grown.

AB - In-plane heterostructures of two-dimensional (2D) materials form interface misfit dislocations to relieve lattice mismatch strain, much like heterostructures of 3D materials. Here, using graphene-hexagonal boron nitride (h-BN) as a model system, we consider interface misfit dislocations in 2D lateral heterostructures resting on a flat support layer that prevents out-of-plane deformation. Using an accurate empirical interatomic potential, we carry out a rigorous energetic analysis of the graphene/h-BN interface with 5-7 or 8-6 dislocation cores. We define and extract critical thicknesses for the formation of an interface misfit dislocation in the heterostructure, for the limiting cases when the h-BN or graphene domains are significantly different in size (equivalent to the classic 3D thin film critical thickness problem), and the intermediate case, where the h-BN and graphene domains are of comparable size (equivalent to the classic 3D compliant substrate problem). This makes it possible to compare the alternative dislocation core structures and to determine the resulting dislocation core energy in a continuum analysis. It also reveals a design space where defect-free heterostructures can be grown.

UR - http://www.scopus.com/inward/record.url?scp=84974738212&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84974738212&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.93.214103

DO - 10.1103/PhysRevB.93.214103

M3 - Article

AN - SCOPUS:84974738212

VL - 93

JO - Physical Review B

JF - Physical Review B

SN - 2469-9950

IS - 21

M1 - 214103

ER -