Theoretical investigation of electronic and magnetic properties of graphene nanoribbons using density functional theory

In this article, the electronic, structural and magnetic properties of hydrogenated graphene nanoribbons with zigzag-shaped edges (ZGNR-H) and armchair-shaped edges (AGNR-H) have been investigated using density functional theory (DFT). The spin density of states and band structure have been calculated for ZGNR-H and AGNR-H nanoribbons with different widths. The results show that the electronic and magnetic properties of graphene nanoribbons are strongly dependent on the width of the ribbon and the shape of the edge of the ribbon, which is zigzag or armchair. So that the hydrogenated armchair ribbons are all non-magnetic semiconductors and with the increase in the width of the ribbon, there is a periodic and decreasing bandgap trend. While zigzag hydrogenated graphene nanoribbons with different widths are all magnetic metal and the values of magnetic moment for ZGNR-H nanoribbons increase with increasing of ribbon widths.