Electronic and Magnetic Properties of the 8-ZGNR/h-BN(0001) Interface

The results of a density functional theory investigations of structural and electronic properties of zig-zag graphene nanoribbons 8-ZGNR/ h-BN(0001) are presented. The peculiarities of the spin state at the Fermi level and the role of the edge effect and the effect of substrate in formation of the band gap (380 meV) in 8-ZGNR/h-BN(0001) system were determined. The contributions of nanoribbon edges and the substrate in formation of the gap have been differentiated. The estimations of local magnetic moments on carbon atoms of the 8-ZGNR nanoribbon are made. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/3524