Band gap engineering of graphene with inter-layer embedded BN: From first principles calculations

• We explore BN embedded graphene with three different concentrations.
• The calculated band gap is 93 meV in 3% BN embedded graphene.
• BN would like to accumulate a big domain rather than a small domain.

Graphene is a promising material for the next generation electronics. However, its zero band gap limits its applications on electronic devices. Robust methods that modify graphene electrical properties by chemical doping are in great demand due to the potential applications of graphene on electronic devices. In this work, we explore BN doping behaviors with three different concentrations in graphene matrix by using first principles calculations. We calculate the band structure and find that the band gap opens up from zero in pristine graphene to 51, 78 and 93 meV in 1%, 2% and 3% BN embedded graphene, respectively. The results of calculated band gap reveal that BN doped graphene exhibits an intrinsic semiconductor band structure characteristic, in which the Fermi level lies in the center of the forbidden gap. The normalized formation energy of BN as a function of BN concentration in graphene reveals that BN would prefer accumulating a big domain rather than a small domain in graphene.