title: Van der Waals stacks of few-layer h-AlN with graphene: an ab initio study of structural, interaction and electronic properties.
abstract: 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.
authors.affiliation: Instituto de Física, Universidade Federal da Bahia, 40210-340 Salvador, Bahia, Brazil. Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden.
authors.forename: Renato B
authors.initials: RB
authors.lastname: dos Santos
authors.forename: F de Brito
authors.initials: Fde B
authors.lastname: Mota
authors.forename: R
authors.initials: R
authors.lastname: Rivelino
authors.forename: A
authors.initials: A
authors.lastname: Kakanakova-Georgieva
authors.forename: G K
authors.initials: GK
authors.lastname: Gueorguiev