基于密度泛函理论的S掺杂类石墨型C3N4的结构和电子结构研究

Structures of heptazine based graphitic C3N4 and S doped graphitic C3N4 are investigated by density functional theory with semi-empirical dispersion-correction for weak long-range interaction between layers. Corrugated structure is more energetically favorable for both graphitic C3N4 and S doped graphitic C3N4. S doptant is prone to substitute the N atom bonded with only two nearest C atoms. Band structure calculation reveals that this kind of S doping causes a favorable red shift of the light absorption threshold and could improve the electroconductibility and photocatalytic activity of graphitic C3N4.