The Effect of Lithium Adsorption and Edge Modification in the Electronic Transport of Zigzag Graphene Nanoribbons

Abstract

The influence of Lithium adatom and edge modification on the electronic structure and the transport properties of zigzag-edged graphene nanoribbons (ZGNRs) were studied using ab initio density functional theory in combination with the nonequilibrium green’s function methods. We find that lithium adatoms adsorb preferentially on hollow sites of ZGNRs with edge modifications. However, the interaction of Li with ZGNRs gradually decreases as the adsorption site is moved towards the center of the nanoribbons. The transmission conductance of hydrogen terminated ZGNR (ZGNR-H) and hydroxyl terminated ZGNR (ZGNR-OH) are similar which means that the incoming wave function is not scattered, resulting in ballistic transport. However, as a result of lithium adsorption a dip drop near the Fermi level is observed in both systems indicating a strong scattering at this energy level. Based on the transport calculation, we have found that the ZGNR-H shows the worst conductance among the three GNRs being studied.