First-Principles Investigation of Pd-Doped Armchair Graphene Nanoribbons as a Potential Rectifier

A first-principles investigation is carried out on palladium (Pd)-doped armchair graphene nanoribbons (AGNRs) to investigate their structural, electronic and transport properties. The structural analysis of the considered Pd-doped nanoribbons reveals that single Pd doping at the edges of AGNRs results in the most stable configuration. The present findings reveal that the electronic transport properties are strongly dependent on the number of dopant atoms and their positions. Furthermore, it is noted that the proposed two-probe devices exhibit peculiar nonlinear I–V characteristics indicating potential for rectification behavior. Excellent high rectification ratio (RR) and reverse rectification ratio (RRR) are on the order of 1.8 × 10 ⁵ and 9.7 × 10 ⁴, respectively, are found for center-Pd-doped 7-AGNRs. The interesting rectifying I–V behavior can be explained by the localization/delocalization effect of frontier orbitals along with the variation of the transmission spectra with the applied bias voltage. These findings indicate that Pd-doped armchair GNRs are a potential candidate for use in next-generation ultralow-power nanoscale switching devices.