Structural, electronic and optical properties of carbon nitride

Carbon nitride was proposed as a superhard material and a structural prototype, β-C3N4, was examined using several theoretical models. Some reports claiming experimental verifications have been made recently. The current status of the theory and experiment is reviewed, and a detailed discussion is presented of calculations of the electronic and optical properties of this material. These calculations predict that β-C3N4 will have a minimum gap which is indirect at 6.4 ± 0.5 eV. A discussion of the possibility of carbon nitride nanotubes is also presented.