First-principles study on electronic structures of doped graphdiynes

doi:10.7523/j.issn.2095-6134.2019.06.001

Abstract

Abstract: 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.

Key words: graphdiyne, first-principles calculations, doping, electronic structure

CLC Number:

ZHANG Zihan, CUI Huijuan, YAN Qingbo, SU Gang. First-principles study on electronic structures of doped graphdiynes[J]. , 2019, 36(6): 721-728.

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