Van der Waals stacks of few-layer h-AlN with graphene: an ab initio study of structural, interaction and electronic properties
2016 (English)In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 27, no 14, 145601- p.Article in journal (Refereed) PublishedText
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.
Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2016. Vol. 27, no 14, 145601- p.
2D materials beyond graphene; layered group-III nitrides; hexagonal AlN; van der Waals stacks; density functional theory
Condensed Matter Physics Physical Chemistry
IdentifiersURN: urn:nbn:se:liu:diva-126239DOI: 10.1088/0957-4484/27/14/145601ISI: 000371020700011PubMedID: 26902955OAI: oai:DiVA.org:liu-126239DiVA: diva2:913463
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)2016-03-212016-03-212016-05-30