First-principles prediction of an intrinsic half-metallic graphitic hydrogenated carbon nitride

The electronic properties of an experimentally realized graphitic carbon nitride (g-C₃N₃) layer has been studied via first-principles calculations. Unlike the recently reported ferromagnetic g-C₄N₃ structure, the g-C₃N₃ system is nonmagnetic. Based on the two-dimensional g-C₃N₃ structure, we predicts a new graphitic hydrogenated carbon nitride (g-H₃C₃N₃) for the first time, which shows 100% half-metallic property around Fermi energy. It would be a kind of important material in spintronics if it could be synthesized experimentally in the future.