Investigation on structural, electronic, transport and thermoelectric properties of Boron/Nitrogen doped Graphene

The present study uses first-principles simulations to demonstrate the structural, electronic and transport as well as thermoelectric properties of graphene doped with boron/nitrogen. A 2 × 2 × 1 supercell of graphene containing 8 C atoms is used in present study. B/N replaced one C atom in B/N-doped graphene. The findings show that by replacing the C atoms with B/N, the band opening in pure graphene can be significantly achieved and make it a semiconducting material, which possess direct bandgap nature. doping of heteroatoms reduces graphene's thermal conductivity. Furthermore, the thermoelectric characteristics of pure, B/N doped graphene were studied. This study establishes a conceptual foundation for employing heteroatom doping to enhance the material's electronic, transport as well as thermoelectric properties.