First-principles study on the electronic and magnetic properties of armchair graphane/graphene heterostructure nanoribbons

• We perform FP-DFT calculations to investigate the properties of heterostructure AGA/GNRs.
• The band structures near the Fermi level of AGA13−x/GxNRs are mainly determined by the graphene section.
• The atomic charge transfers in the interface of AGA13−x/GxNRs are stronger.
• AGA7/G6NR with DB defects at AGANR edge obviously affects the magnetic properties.

In this paper, the electronic and magnetic properties of electronic and magnetic properties of armchair graphane/graphene heterostructure nanoribbons (AGA/GNRs) have been systematically investigated by first-principles calculations based on density functional theory. The calculated results indicate that 13-armchair graphane nanoribbon (13-AGANR), 13-armchair graphene nanoribbons (13-AGNR) and hybrid armchair graphane/graphene nanoribbons (AGA13−x/GxNRs) are all direct semiconductors (13, 13−x and x are denoted as the nanoribbons’ widths). The band structures near the Fermi level of AGA13−x/GxNRs are mainly determined by the graphene section and the atomic charge transfers in the interface of AGA13−x/GxNRs are stronger. AGA7/G6NR with DB defects at AGANR edge obviously affect the magnetic properties. These diverse and tunable electronic and magnetic properties can be a theoretical guidance for the design of novel nanoelectronic devices.