Review on DFT calculation of s‐triazine‐based carbon nitride

Abstract To improve the photocatalytic performance of pristine photocatalysts, element doping, construction of composites and fabrication of novel nanostructures are recognized as universal modification methods. These methods have been experimentally verified to be effective in manifold photocatalytic application over various photocatalysts. Density functional theory (DFT) calculation is a powerful and fundamental tool to pinpoint the intrinsic mechanism of the enhanced photocatalytic activity. And it holds the degree of precision ranging from atoms, molecules to unit cells. Herein, recent DFT calculation research progress of modified s‐triazine‐based graphitic carbon nitride (g–C₃N₄) systems as photocatalysts is summarized. To specify, we collected information of doping site, formation energy, geometric, and electronic properties. We also discussed the synergistic effect of work function, Fermi level and band edge position on the built‐in electric field, transfer route of photogenerated charge carriers and photocatalytic mechanism (traditional type II or direct Z‐scheme heterostructure). Moreover, we analyzed the geometric configuration, band structure, and stability of g–C₃N₄ nanocluster, nanoribbon, and nanotube. Finally, future perspective in the further theoretical revelation of g–C₃N₄‐based photocatalysts is proposed.