Graphdiyne is a new type of two-dimensional carbon material successfully synthesized in recent years. It has a peculiar structure, rich hybrid bonds, and interesting electronic properties, and has a wide range of potential applications. We perform the first-principles calculations based on density functional theory to study the silicon, germanium, boron, nitrogen, and phosphorus doped graphdiynes and boron-nitrogen and boron-phosphorus co-doped graphdiynes systematically. Our results show that Si and Ge doped graphdiynes and B-N and B-P co-doped graphdiynes are semiconductors with band gaps from 0.004 to 0.49 eV, and B, N, and P doped graphdiynes all become conductors. The present study on the band structures of doped graphdiynes helps to engineer the band gap of graphdiyne and manipulate Fermi level of graphdiyne.
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