The electronic and transport properties of Li-doped graphene nanoribbons: An ab-initio approach

Abstract

The metal-to-semiconductor transition has been noticed in graphene nanoribbons (GNRs) with various novel electronic and structural characteristics. The prospective and scope of GNRs for an array of implications could be spread significantly by this transition. Based on density functional theory (DFT) calculations, we studied the electronic and transport properties of zig-zag GNRs doped with lithium (Li) along with different edge morphology. Zig-zag nanoribbons are known to exhibit metallic behaviour without using spin. The structural properties, namely, edge state, doping and ribbon width, can be considered to affect the electronic properties of GNR structures. In this study, the changes in the electronic properties by doping a Li atom with various atomic percentages (16.6%, 33.3%, 50% and 66.6%) were investigated. Calculations were done by employing the local density approximation (LDA) based on DFT. In the presence of unique edge states, the edge-modified systems exhibit a noticeable change with prominent and better Li mobility. As a result, it has been observed that substituting two Li atoms at the carbon edges is more predominant compared to other doping configurations. We expect that our peculiar results will have potential applications in energy conversion, solar cells and thermoelectric devices.