Combined effect of strain and intrinsic spin–orbit coupling on band gap engineering of GNRs: a first-principles study

Abstract

By employing first-principles calculations, we theoretically investigate the impact of uniaxial strain and intrinsic spin-orbit coupling (SOC) on the electronic properties of zigzag and armchair edge hydrogen (H)-passivated graphene nanoribbons (GNRs). We find that band structure and density of states of 4-zigzag graphene nanoribbon (ZGNR) and 15-armchair graphene nanoribbon (AGNR) are highly sensitive to the combined effect of strain and intrinsic SOC. In the case of H-passivated 4-ZGNR, SOC with a strain>10% increases the energy band by increasing spin-polarized states at the opposite edges. In contrast to 4-ZGNR, the oscillatory behavior of band gap of H-passivated 15-AGNR is preserved in the presence of strain and SOC. Moreover, for both types of GNRs (zigzag and armchair), the presence of strain and intrinsic SOC preserve spin symmetry.