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Van der Waals stacks of few-layer h-AlN with graphene: an ab initio study of structural, interaction and electronic properties
Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska fakulteten. University of Federal Bahia, Brazil.
University of Federal Bahia, Brazil.
University of Federal Bahia, Brazil.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.ORCID-id: 0000-0002-7042-2351
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2016 (engelsk)Inngår i: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 27, nr 14, s. 145601-Artikkel i tidsskrift (Fagfellevurdert) Published
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Abstract [en]

Graphite-like hexagonal AlN (h-AlN) multilayers have been experimentally manifested and theoretically modeled. The development of any functional electronics applications of h-AlN would most certainly require its integration with other layered materials, particularly graphene. Here, by employing vdW-corrected density functional theory calculations, we investigate structure, interaction energy, and electronic properties of van der Waals stacking sequences of few-layer h-AlN with graphene. We find that the presence of a template such as graphene induces enough interlayer charge separation in h-AlN, favoring a graphite-like stacking formation. We also find that the interface dipole, calculated per unit cell of the stacks, tends to increase with the number of stacked layers of h-AlN and graphene.

sted, utgiver, år, opplag, sider
IOP PUBLISHING LTD , 2016. Vol. 27, nr 14, s. 145601-
Emneord [en]
2D materials beyond graphene; layered group-III nitrides; hexagonal AlN; van der Waals stacks; density functional theory
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URN: urn:nbn:se:liu:diva-126239DOI: 10.1088/0957-4484/27/14/145601ISI: 000371020700011PubMedID: 26902955OAI: oai:DiVA.org:liu-126239DiVA, id: diva2:913463
Merknad

Funding Agencies|Swedish Research Council (VR) through Swedish Research Links project [348-2014-4249, VR 621-2013-5818]; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq); Fundacao de Amparo a Pesquisa do Estado da Bahia (FAPESB)

Tilgjengelig fra: 2016-03-21 Laget: 2016-03-21 Sist oppdatert: 2024-03-01

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Kakanakova-Gueorguie, AneliaGueorguiev, Gueorgui Kustov

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