Rectangular and hexagonal doping of graphene with B, N, and O: a DFT study

Abstract

First-principles density functional theory (DFT) calculations were carried out to investigate the rectangular and hexagonal doping of graphene with B, N, and O. In both of these configurations, though the dopants are incorporated at the same sublattices sites (A or B), the calculated values of the band gaps are very different with nearly the same amount of cohesive energies. In this study, the highest value of the band gap (1.68 eV) is achieved when a maximum of 4 O atoms are substituted at hexagonal positions, resulting in a lower cohesive energy relative to that of the other studied systems. Hexagonal doping with 3 O atoms is significantly more efficient in terms of opening the band gap and improving the structural stability than the rectangular doping with 4 O atoms. Our results show the opportunity to induce a higher band gap values having a smaller concentration of dopants, with better structural stabilities.