Theoretical study on graphitic carbon nitride: structure and band gap

초록

Carbon material has become an object of attention. Many researchers have been working on developing novel carbon materials. Carbon nitride is also one of carbon materials made by using nitrogen-containing gases. There have been a lot of experimental studies which enhanced the properties of carbon nitride or applied to manufacturing devices.[1] Recently, Melissen et al. reported a systematic study on crystal structures of graphitic carbon nitride(g-C3N4) by ab initio calculation.[2] Interestingly, the diffraction peaks to d-spacings allow us to distinguish the structure because each molecule has a different interlayer interaction. Moreover, the bandgap is also affected by the structural difference. For this reason, the structural properties are the important factors to study intermolecular interactions.