Density functional theory-based modeling of the half-metallic g-CN/CoN heterojunction for photocatalytic water splitting reaction.

Using density functional theory (DFT), we have investigated the structural, optical, electronic and magnetic properties of a graphitic carbon nitride (g-CN) and CoN composite to explore the effect of the heterojunction on the photocatalytic performance of g-CN. The structure of g-CN is modified while complexing with CoN and the corresponding stabilization is confirmed through adhesion energy calculation. The phonon spectra analysis furthermore guaranteed the lattice-dynamic stability of the CoN bulk and the CoN slab.