A first-principles study on edge doping of armchair graphene nanoribbon

Abstract

We present our ab initio calculations on the edge-doping effects of graphene nanoribbon (GNR) with hydrogen passivated armchair edges. Boron [Nitrogen] atoms are introduced to the GNR by substituting carbon atoms at the edges. Initial introduction of boron [nitrogen] atom decreases [increases] the Fermi level of the armchair GNR (AGNR), creating a p-type [n-type] semiconductor. Higher concentration of boron [nitrogen] atoms further decreases [increases] the Fermi level. Based on these observation, a p-i-n AGNR heterstructure is simulated and the transmission coefficient and current-voltage characteristic are also calculated. © 2008 IEEE.