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.
Highlights
Over the past few years, new carbon materials, such as 0-dimensional (0D) “Buckyball” C60 fullerene,1 1D carbon nanotubes,[2] and 2D graphene[3] have been discovered by scientists to enrich classical carbon allotropes-diamond and graphite
We calculated the heat of formation, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gap, work function (WF) and ionization potential (IP) of N-doped graphdiyne-C60 nanostructure and analyzed the local electron density distribution and Mulliken charge distribution to investigate the field emission properties of N-doped composite
From the figure we can see that for N-doped graphdiyne-C60 composite, the HOMO still distribute on graphdiyne nanosheet, which belongs to extended state, LUMO locate on the tip of C60 cluster, which belongs to localized state
Summary
Control and take advantage of the electronic structure of graphdiyne so that enrich the potential applications of graphdiyne, doped with other atoms in graphdiyne nanostructures, namely element doping law, is an effective method. The generally dopant in carbon materials is nitrogen and boron atom, mainly because they are adjacent to carbon atom, and the electrons or holes can be introduced into the carbon materials by nitrogen and boron atom,[7] thereby changing the electron transport properties of carbon materials Both theoretical and experimental aspects, nitrogen and boron doping in carbon materials have been extensively studied.[8,9] A. Yu et al[7] calculated the electronic characteristics of N and B doping carbon nanotube by DFT, and studied the changes of electronic properties at different N and B doping positions of graphene sheets. We calculated the heat of formation, HOMO-LUMO energy gap, WF and IP of N-doped graphdiyne-C60 nanostructure and analyzed the local electron density distribution and Mulliken charge distribution to investigate the field emission properties of N-doped composite. We hope that our investigation will have great theoretical significance for seeking innovative and efficient field emission electron source
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