Electron Transport in N-functionalised Armchair Graphene Nanoribbons: Computational Insight

Abstract Density functional theory (DFT) theoryhas been used to explore the electronic and transport properties of (3, 0) pristine armchair graphene nanoribbons (AGNR) and its Nitrogen (N) doped counterparts. The analysis has been performed for four different Nitrogen doping concentrations i.e., 6.25%, 12.5%, 18.75% and 25% by replacing the carbon atoms of the pristine AGNR. The computed formation energy (E form ) confirms that the stability of N-doped AGNR is comparable to pristine AGNR. Band structure and density of states profile shows that pristine AGNRs havea band gap of 1.06 eV and introduction of N doping changes its behavior to n-type semiconductor. Interestingly, in N doped AGNR, its metallic character remains intact with increasing concentration of N and shows superior current-voltage characteristics compared to linear atomic chains of metals, with 25% doping concentration. This interesting behavior of N doped AGNR can be exploited for its application as electrodes or interconnects in electronic devices.