Seminarium "Teoria i Modelowanie Nanostruktur"

Boron nitride (BN) is a material that has recently attracted a lot of scientific interest as a counterpart of graphene. Many similarities of those materials, along some very significant differences, drifted physicists' attention not only to monolayers of hexagonal BN, but also to structures combining both those materials. We present a theoretical study of structural and electronic properties of graphene and boron nitride vertical heterostructures. The study is based on the ab initio calculations in the framework of the density functional theory. We determine the presence and width of energy gap in such structures under different conditions. Further, we investigate the role of van der Waals interactions in given systems. Our research fits into very popular trend of investigating heterostructures based on graphene and BN and sheds light on basic physics of those materials.