Energy gap of novel edge-defected graphene nanoribbons

Abstract

Herein, the effects of width and boundary defects on the energy gap of graphene nanoribbons (GNRs) have been explored and theoretically investigated by means of semi-empirical atomic basis Extended Hückel method. Due to the existence of boundary defects, the energy gap of GNRs is mainly determined by the width of graphene nanoribbons for armchair graphene nanoribbons (AGNRs) or zigzag graphene nanoribbons (ZGNRs). Interestingly, the energy gap of AGNRs with a 120° V-type defect displays the monotone decreasing tendency when the width reaches to 2 nm, while the energy gap of intrinsic AGNRs is oscillatory. At the same time, the energy gap of U-type defected ZGNRs is opened, which differs from the zero energy gap characteristics of the intrinsic zigzag graphene. Furthermore, the size of energy gap of the defected AGNRs and ZGNRs with the same width is proved to be very close. Calculation results demonstrate that the energy gap of GNRs is just inversely proportional to the width and has little to do with the crystallographic direction. All the findings above provide a basis for energy gap engineering with different edge defects in GNRs and signify promising prospects in graphene-based semiconductor electronic devices.