Band-gap engineering in chemically conjugated bilayer graphene: Ab initio calculations

One-side chemical conjugation of bilayer graphene has limitations not only on opening a band gap of less than 0.2 eV due to a small electric field across bilayer graphene but also on generating highly degenerate semiconducting properties by shifting the Fermi level into either a valence band or a conduction band due to the requirement of heavy doping concentration. Here, we proposed a new strategy of band-gap engineering of bilayer graphene by chemically conjugating double sides of bilayer graphene, one side with an electron-donating group and another side with an electron-withdrawing group. The compensated charges not only created a large band gap of 0.3 eV by invoking an internally strong local dipole field in bilayer graphene but also removed degeneracy by shifting the Fermi level within the band gap. Our approach is easy and straightforward, environmentally stable, and scalable for integration, which is in good contrast with the previous reports of fabricating nanoribbons and high electric field operation.