Separating B/N co-doped armchair graphene nanoribbons by hydrogen atom chains: Based on first-principles study

Abstract

By complying with density functional theory and nonequilibrium Green's function method, this study attempted to introduce three rows of hydrogen chains (H-chains) adsorbed on B/N doping armchair graphene nanoribbons (BN-AGNRs). As indicated from the results of this study, two narrow GNRs rectifier devices exhibiting a width of 8 could be separated by adsorption of three rows of H-chains on BN-AGNRs exhibiting a width of 19. The electronic and transport properties of the two narrow strips separated by H-chains were suggested to be comparable to those of freestanding graphene-based rectifier exhibiting the identical width. The electronic properties of H-chains adsorbed BN-AGNRs were determined by the unhydrogenated part. The adsorbed H-chains could effectively block the electron transmission on the grounds of transmission pathways and local device density of states after the hydrogenation, and nanoribbons were divided into two parts where the current flowed and the current disappeared. Hydrogenated carbon had no current flowing through it, and the electron conduction channels were symmetrically distributed over the two narrow strips separated by H-chains. As revealed from the mentioned results, the method of adsorbing H-chains on AGNRs may effectively achieve the large-scale production of periodically arranged narrow GNRs molecular devices on graphene possible.