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First-principles investigation of the electronic and field emission properties of C-doped ZnO nanotube

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Abstract

In order to search for novel field emitter nanomaterial, a density functional theory investigation is performed to understand electronic structures and field emission properties of carbon doped–ZnO nanotube. It has been revealed that electron transport through ZnONT is significantly increased in the presence of the carbon atom due to the reduced HOMO–LUMO energy gap, which makes the electrons easily excited from HOMO to LUMO, and then the electrons can easily emit. Comparing the ionization potentials of the pure and doped ZnONT, at the same external electric field strength, the ionization potential of C–doped ZnO nanotube is lower than that of pure one. Also, after the doping of carbon atom, the Fermi level of ZnONT increases, which indicates that the Fermi level shifts toward the conduction band. These results indicate that the field emission properties of ZnONT can be enhanced by the doping of ZnO nanotube with the carbon atom.

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Acknowledgments

Authors acknowledge the supports by University of Mazandaran as research facilities and financial grants.

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Authors and Affiliations

  1. Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, 47416-95447, Babolsar, Islamic Republic of Iran

    Davood Farmanzadeh & Leila Tabari

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  1. Davood Farmanzadeh
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  2. Leila Tabari
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Correspondence to Davood Farmanzadeh.

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Farmanzadeh, D., Tabari, L. First-principles investigation of the electronic and field emission properties of C-doped ZnO nanotube. Struct Chem 25, 1437–1442 (2014). https://doi.org/10.1007/s11224-014-0423-5

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