Numerical investigation on the field emission properties of N-doped graphdiyne-C60 nanostructures

Abstract

A new N-doped graphdiyne-C60 nanostructure was constructed to explore the electronic structure and field emission characteristics. Using density functional theory (DFT), the geometric configuration is optimized and then the corresponding energy of this nanostructure was calculated by considering N-doping. The field emission mechanism has been analyzed through energy gaps change between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), local electron density distribution, and mulliken population analysis. Owing to the doping of nitrogen atom, the local electron states is generated, and increased at the Fermi level dramatically. The results show that the N-doped graphdiyne-C60 compound has stable structure and excellent semiconducting properties. The calculated work function (WF) and ionization potential (IP) of N-doped graphdiyne-C60 nanostructure decrease significantly when compared with pristine graphdiyne-C60 composite. The field emission properties of graphdiyne-C60 can be boosted by the doping nitrogen atom, which provides a potential application for N-doped graphdiyne-C60 nanostructures as a field emission cathode in field emission devices.