Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation

J. D. Correa, E. Cisternas

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

© 2016 Elsevier Ltd. All rights reserved. By performing ab initio calculations we obtained theoretical scanning tunneling microscopy (STM) images and studied the electronic properties of graphene on a hexagonal boron-nitrite (hBN) layer. Three different stack configurations and four twisted angles were considered. All calculations were performed using density functional theory, including van der Waals interactions as implemented in the SIESTA ab initio package. Our results show that the electronic structure of graphene is preserved, although some small changes are induced by the interaction with the hBN layer, particularly in the total density of states at 1.5 eV under the Fermi level. When layers present a twisted angle, the density of states shows several van Hove singularities under the Fermi level, which are associated to moiré patterns observed in theoretical STM images.
Original languageAmerican English
Pages (from-to)1-6
Number of pages6
JournalSolid State Communications
Volume241
DOIs
StatePublished - 1 Sep 2016

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