Sodium-terminated zigzag graphene nanoribbon: A one-dimensional semimetal with a tilted Dirac cone

Abstract: Using first principles pseudopotential density functional theory calculations, we find that terminating zigzag graphene nanoribbons (ZGNR) with monovalent alkali atoms at a reduced concentration has a dramatic impact on their properties. In particular, using sodium atoms for the saturation of ZGNR edges at half the concentration of edge-carbon atoms make it a one dimensional, perfect semimetal, where the valance and conduction bands meet at only a single, Dirac-like point. Unlike pristine graphene, the Dirac-"cones" of Na-ZGNR is not symmetric with respect to wave vector, but rather it is tilted.