Vacancies and Stone-Wales defects in twisted bilayer graphene - A comparative theoretical study

Primer Autor
Cisternas, Eduardo
Co-autores
Dietrich, Fabian
Guevara, Ulises J.
Tiutiunnyk, Anton
Laroze, David
Título
Vacancies and Stone-Wales defects in twisted bilayer graphene - A comparative theoretical study
Editorial
ELSEVIER
Revista
FLATCHEM
Lenguaje
en
Resumen
The combination of miss-alignment and point defects on the electronic structure of bilayer graphene can lead to special properties, which deserve a theoretical investigation, since they are scarcely studied up to now. Although most graphene layers are nominally free of defects, they can be introduced in a simple way to achieve the desired properties. By performing density functional theory calculations implemented in two different computational approaches (SIESTA and QuantumEspresso) and a tight-binding hybrid method (DFTB+), we analyze the effects of single vacancies and Stone-Wale defects on the electronic structure of Twisted Bilayer Graphene (tBLG). Our results show that both kinds of defects can induce flat bands near the Fermi energy of tBLG, even for rotation angles quite larger than the well-known magic angles associated with the superconductivity of these systems. Additionally, with the aim to provide a theoretical background to identify defects on tBLG during experimental characterization, we simulate scanning tunneling microscopy (STM) images of these systems. As expected, such simulated STM images are dramatically influenced by the van Hove Singularities associated to the flat bands induced by defects. The results of our theoretical study may have an influence on the targeted introduction of defects in tBLG for the future design of tBLG with particular properties for some technological applications.
Fecha Publicación
2023
Tipo de Recurso
artículo original
doi
10.1016/j.flatc.2023.100541
Formato Recurso
PDF
Palabras Claves
Twisted bilayer graphene
Vacancies
Stone -Wale defects
Electronic structure
Density functional theory
Ubicación del archivo
http://dx.doi.org/10.1016/j.flatc.2023.100541
Categoría OCDE
Química
Ciencia de Materiales
Materias
Grafeno bicapa retorcido
Vacantes
Defectos de piedra -Wale
Estructura electrónica
Teoría funcional de la densidad
Identificador del recurso (Mandatado-único)
artículo original
Versión del recurso (Recomendado-único)
versión publicada
Derechos de acceso
metadata
Access Rights
metadata
Id de Web of Science
WOS:001059365200001
ISSN
2452-2627
Categoría WOS
Química
Ciencia de Materiales
Referencia del Financiador (Mandatado si es aplicable-repetible)
ANID-FONDECYT 11230223
ANID-BASAL AFB220001
ANID FONDECYT 11230223
ANID BASAL AFB220001
Colecciones
Colección Publicaciones Científicas
Colección ANID
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