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Abstract For the last years, there has been growing interest in the band gap study of 2D heterostructures due to high expectations of developing a new generation of electronic devices.… Click to show full abstract
Abstract For the last years, there has been growing interest in the band gap study of 2D heterostructures due to high expectations of developing a new generation of electronic devices. In this work, using density functional theory the structural and electronic properties of several bi, tri, tetra and pentalayers of 2D graphene/hexagonal boron nitride (G/hBN) vertical heterostructures have been studied. We compared the results with the bulk (graphite, hBN) and monolayer structures (graphene, hBN). It is found that the graphene band gap can be changed from 0 to 114 meV and is sensitive to the number and configuration of graphene and hBN layers. We attribute the band gap opening in 2D heterostructures G/hBN to the decrease of the overlap for the p z orbitals in graphene, due to the Pauli repulsion.
Journal Title: Solid State Communications
Year Published: 2021
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