Effects of boron–nitrogen pair on the electronic properties of zigzag graphene nanoribbon

Abstract

Abstract The geometry structures and electronic properties of zigzag graphene nanoribbons (ZGNRs) with boron–nitrogen (BN) pair edge‐doping are investigated by performing first‐principles calculations based on density functional theory. The calculated results show that the BN pair substitutional doping at the edge changes the conducting characteristic of ZGNR to a half‐metallic one with increasing concentration of boron (nitrogen) dopants, which may be attributed to the changes of the ionic potential difference between boron and nitrogen atoms located at the edge of the ZGNRs. It is found that the concentration of dopants at the edge regulate the electronic properties of ZGNRs. It is predicted that the theoretical results may be valuable in the design of GNR‐based spintronics devices.