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Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and p-n Doping on the Electronic Properties

In this work, we study the structural and electronic properties of boron nitride bilayers sandwiched between graphene sheets. Different stacking, twist angles, doping, as well as an applied external gate voltage, are reported to induce important changes in the electronic band structure near the Ferm...

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Autores principales: Brozzesi, Simone, Attaccalite, Claudio, Buonocore, Francesco, Giorgi, Giacomo, Palummo, Maurizia, Pulci, Olivia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9228424/
https://www.ncbi.nlm.nih.gov/pubmed/35745456
http://dx.doi.org/10.3390/nano12122118
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author Brozzesi, Simone
Attaccalite, Claudio
Buonocore, Francesco
Giorgi, Giacomo
Palummo, Maurizia
Pulci, Olivia
author_facet Brozzesi, Simone
Attaccalite, Claudio
Buonocore, Francesco
Giorgi, Giacomo
Palummo, Maurizia
Pulci, Olivia
author_sort Brozzesi, Simone
collection PubMed
description In this work, we study the structural and electronic properties of boron nitride bilayers sandwiched between graphene sheets. Different stacking, twist angles, doping, as well as an applied external gate voltage, are reported to induce important changes in the electronic band structure near the Fermi level. Small electronic lateral gaps of the order of few meV can appear near the Dirac points K. We further discuss how the bandstructures change applying a perpendicular external electric field, showing how its application lifts the degeneracy of the Dirac cones and, in the twisted case, moves their crossing points away from the Fermi energy. Then, we consider the possibility of co-doping, in an asymmetric way, the two external graphene layers. This is a situation that could be realized in heterostructures deposited on a substrate. We show that the co-doping acts as an effective external electric field, breaking the Dirac cones degeneracy. Finally, our work demonstrates how, by playing with field strength and p-n co-doping, it is possible to tune the small lateral gaps, pointing towards a possible application of C/BN sandwich structures as nano-optical terahertz devices.
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spelling pubmed-92284242022-06-25 Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and p-n Doping on the Electronic Properties Brozzesi, Simone Attaccalite, Claudio Buonocore, Francesco Giorgi, Giacomo Palummo, Maurizia Pulci, Olivia Nanomaterials (Basel) Article In this work, we study the structural and electronic properties of boron nitride bilayers sandwiched between graphene sheets. Different stacking, twist angles, doping, as well as an applied external gate voltage, are reported to induce important changes in the electronic band structure near the Fermi level. Small electronic lateral gaps of the order of few meV can appear near the Dirac points K. We further discuss how the bandstructures change applying a perpendicular external electric field, showing how its application lifts the degeneracy of the Dirac cones and, in the twisted case, moves their crossing points away from the Fermi energy. Then, we consider the possibility of co-doping, in an asymmetric way, the two external graphene layers. This is a situation that could be realized in heterostructures deposited on a substrate. We show that the co-doping acts as an effective external electric field, breaking the Dirac cones degeneracy. Finally, our work demonstrates how, by playing with field strength and p-n co-doping, it is possible to tune the small lateral gaps, pointing towards a possible application of C/BN sandwich structures as nano-optical terahertz devices. MDPI 2022-06-20 /pmc/articles/PMC9228424/ /pubmed/35745456 http://dx.doi.org/10.3390/nano12122118 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Brozzesi, Simone
Attaccalite, Claudio
Buonocore, Francesco
Giorgi, Giacomo
Palummo, Maurizia
Pulci, Olivia
Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and p-n Doping on the Electronic Properties
title Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and p-n Doping on the Electronic Properties
title_full Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and p-n Doping on the Electronic Properties
title_fullStr Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and p-n Doping on the Electronic Properties
title_full_unstemmed Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and p-n Doping on the Electronic Properties
title_short Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and p-n Doping on the Electronic Properties
title_sort ab initio study of graphene/hbn van der waals heterostructures: effect of electric field, twist angles and p-n doping on the electronic properties
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9228424/
https://www.ncbi.nlm.nih.gov/pubmed/35745456
http://dx.doi.org/10.3390/nano12122118
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