Estudo teórico de linhas de defeitos em nanoestruturas

Abstract

The opening a energy gap in graphene is probably one of the most important and urgent topics in its research currently, since most of the proposed applications for graphene in nanoelectronic devices require the ability to adjust its gap. In materials similar to graphene as BN and BC2N, the tuning of some properties is also indispensable so that they can be used as basic components of future nanoelectronic and spintronic. Graphene nanoribbons are strong candidates in this regard. All these systems have widely tunable properties and there are several theoretical and experimental methods which can be used for this purpose, one of them is to incorporate defects, since these defects have been obtained experimentally in these systems. In this context, using first-principles calculations, based on the density functional theory (DFT), we investigate alterations in the structural, electronic, energetic and magnetic properties due to the inclusion of different types of defects in monolayers and nanoribbons of graphene, BN and hybrid graphene-BC2N. As a result of the controlled inclusion of these defects, a series of new results were observed, as well as the tuning of the structural, electronic, energetic and magnetic properties in these systems.