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

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. © 2016 Elsevier Ltd. All rights reserved.

• Fecha de publicación: 2016
• Institución: Universidad de Medellín
• Repositorio: Repositorio UDEM
• Idioma: eng
• OAI Identifier: oai:repository.udem.edu.co:11407/2465
• Acceso en línea: http://hdl.handle.net/11407/2465
• Palabra clave: Calculations; Density functional theory; Electronic properties; Electronic structure; Fermi level; Heterojunctions; Scanning tunneling microscopy; Van der Waals forces; Ab initio calculations; Density of state; Electronic properties of graphene; Stack configurations; STM images; Total density of state; Van Der Waals interactions; Van Hove singularities; Graphene
• Rights: restrictedAccess
• License: http://purl.org/coar/access_right/c_16ec