Effect of H and F termination on the electronic and transport properties of the BN doped armchair graphene nanoribbons: From first principles calculations

Abstract

Using the density functional theory (DFT) and quantum transport calculations based on the nonequilibrium Green's functions (NEGF), we investigate the electronic and transport properties of hybrid AGNRs with symmetrically double-lines-doped BN pairs along the length direction of the nanoribbons, which are terminated by H and F atoms. We present that AGNRs with BN doping at edge positions are the most stable states among same width's ones, regardless of the edge passivation. The results show that they are semiconductor materials, which have different narrow direct band gaps according to edge passivation and ribbon width. Interestingly, F atoms play the role of increasing the band gap than H atoms. The calculated I–V curves reveal that the currents increase with over threshold bias voltage equal to their band gaps, especially, the current of F/F-terminated 9-h-BN-AGNR increases more rapidly than the others.