First-principles study of energy band gap of graphene-like B-C-N by strain

We report a first-principles investigation on BN dopped monolayer graphene sheet and examined the electronic band structure and band gaps in equilibrium state and under strain. The obtained results reveal that the doping of B-N pairs on the hexagonal sheet can open the gap at the Dirac-like point. With heavy doping and more B-N bonds the energy bad gap is found to be larger. Upon tensile deformation, the dopped BCN monolayer sheet represents a strong anisotropic stress-strain relation. Detailed strain-gap relation investigation reveals that the energy band gap presents desperate variation trends for strain applied along < 100 > and < 010 > direction. Versatile band-gap modulation schemes can then be obtained through direction-dependent strain engineering of the BCN nanosheet.