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

y 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)-terminated graphene nanoribbons (GNRs). We find that band structure and density
of states (DOS) 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-terminated 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-terminated 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.