Quasiperiodic Van der Waals Heterostructures of Graphene and Hexagonal Boron Nitride. Issue 2 (21st November 2021)

• Record Type: Journal Article
• Authors: Bhandary, Sumanta; Haldar, Soumyajyoti; Sanyal, Biplab
• Is Part Of: Physica status solidi. Volume 259:Issue 2(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2021-11-21
• Subjects: computational physics -- density functional theory -- Fibonacci sequences -- van der Waals heterostructures; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.202100423
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : Advancement toward opening a bandgap at the Dirac point induced by symmetry breaking paved the way to realize 2D heterostructures with graphene and hexagonal boron nitride (h‐BN). An alternate arrangement of graphene and h‐BN layers in a 3D stacking can tune the bandgaps of these composites depending on the position of B and N atoms with respect to C atoms of graphene. Herein, a unique possibility of arranging graphene and h‐BN atomic layers in a quasiperiodic Fibonacci sequence to study the possibilities of controlling the electronic properties of these heterostructures is explored. Density functional theory calculations combined with van der Waals corrections reveal that these quasiperiodic heterostructures are more stable than normal periodic stacking of monolayers of graphene and h‐BN. Moreover, for certain arrangements of atomic layers, sizeable bandgaps can be obtained. Abstract : Heterostructures of 2D materials bonded by weak van der Waals interaction are tremendously appealing as they provide tunability of various properties. Density functional calculations combined with van der Waals corrections reveal that heterostructures of graphene and h‐BN atomic layers stacked in quasiperiodic Fibonacci sequences are more stable than normal periodic stacking with sizeable bandgap opening in some cases.