From zigzag to armchair: the energetic stability, electronic and magnetic properties of chiral graphene nanoribbons with hydrogen-terminated edges

Abstract

The energetic stability, electronic and magnetic properties of chiral graphene nanoribbons (GNRs) with hydrogen-terminated edges are investigated using density functional theory. Our calculations show that the percentage of carbon atoms at the zigzag sites (Pz) is the key factor determining the electronic and magnetic properties of chiral GNRs. Within the local spin density approximation, chiral GNRs with Pz ≥ 50% have a semiconducting antiferromagnetic ground state. Otherwise, chiral GNRs are spin degenerate semiconductors. Thus, the critical chiral angle for the occurrence of spin polarization is determined to be 13.9°. In contrast to the antiferromagnetic state that is independent of the width of GNRs investigated, size effects occur for the ferromagnetic metastable state. These findings are helpful for the design of GNR-based spintronic devices.