▎ 摘　　要

Based on NEGF-DFT computations, systematic investigation of electronic, magnetic and transport properties of AGNRs are done by employing Au through different doping mechanisms. Remarkable Au-AGNR bonding is observed in case of substitution due to the presence of impurity at the edges. Both substitution and adsorption of Au on AGNR surface induce significant changes in the electronic spin transport of the sp(2) hybridized carbon sheets. AGNRs are semiconducting with lower total energy for the FM configuration, and the I-V characteristics reveal semiconductor to metal transition of Au-doped AGNR. The spin injection is voltage controlled in all the investigated Au-doped AGNRs. (C) 2014 Elsevier B.V. All rights reserved.