2D porous graphene-like sheets with specific CN stoichiometric ratio (h-C₂N and h-C₅N₂) were theoretically investigated based on DFT method. The calculated results show h-C₂N and h-C₅N₂ are both semiconductors with direct band gap 1.72 and 1.10 eV. The CBM positon for h-C₂N is high, but the potential positions for h-C₅N₂ are very low. h-C₂N is predicted as good photo- or electro-catalyst to produce hydrogen or CO₂ reduction but h-C₅N₂ is not. Defects construction and tailoring 2D h-C₂N and h-C₅N₂ sheets to 1D nanoribbons were used to tune the band structures. The defective derivatives are n-type semiconductor with two doping levels contributed by O atoms. The doping levels could capture electrons as trap levels and O atoms could coordinate metal to obtain single-atom catalyst. 1D nanoribbons show bigger band gaps and higher CBM potential position than corresponding 2D sheets, which is thought to show better properties on photo- or electro-catalysis.

基于DFT方法，对具有特定CN化学计量比（h -C ₂ N和h -C ₅ N ₂）的二维多孔石墨烯状片材进行了理论研究。计算结果表明，h -C ₂ N和h -C ₅ N ₂均为带隙为1.72 eV和1.10 eV的半导体。h -C ₂ N的CBM正电子很高，但是h -C ₅ N ₂的潜在位置非常低。h -C ₂预测N是产生氢或CO ₂还原的良好光催化剂或电催化剂，而h -C ₅ N ₂则不能。缺陷构造和裁剪2D h -C ₂ N和h -C ₅ N ₂从1D纳米带到1D纳米带，用于调整能带结构。有缺陷的衍生物是由O原子贡献的两个掺杂水平的n型半导体。掺杂能级可以捕获电子，而俘获能级，O原子可以配位金属以获得单原子催化剂。1D纳米带比相应的2D薄片显示更大的带隙和更高的CBM电位位置，这被认为在光催化或电催化方面显示出更好的性能。