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.

► A new graphitic hydrogenated carbon nitride (g-H3C3N3) is predicted for the first time. ► g-H3C3N3 shows intrinsic half-metallic character. ► g-H3C3N3 would be a kind of important material in spintronics.