Electronic and Structural Properties of Two-Dimensional Carbon Nitride Graphenes

The structure and electronic properties of single-layered carbon nitride graphenes are examined computationally with hybrid-exchange functionals in periodic density functional theory calculations. Unlike pure carbon graphene that provides a metallic nanomaterial, carbon nitride graphenes form semiconductors with band gaps ranging up to 5 eV. The band gap is sensitive to external perturbations that can be introduced chemically by adatom adsorption or physically by constraining the lattice parameter. Carbon nitride graphenes could possibly pave the way for a new range of smaller and faster transistors, as well as have useful sensing and actuating properties.