Effect of carbon doping on electronic structure and optical properties of ZnO clusters

Authors

  • Sunil P. Chavan  Department of Physics, University of Mumbai, Mumbai, Maharashtra, India
  • Vaishali A. Bambole  Department of Physics, University of Mumbai, Mumbai, Maharashtra, India

Keywords:

C-doped ZnO clusters, TDDFT, optical gap, absorption spectra

Abstract

A systematic study of the electronic and optical properties of the ZnnOn cluster and ZnnOn−1C (n = 1-5) is presented in the framework of time dependent density functional theory (TDDFT). The binding energy (BE), ionization potential (IP), electron affinity (EA) and HOMO–LUMO gap were calculated to compare the stability of the doped clusters. A study of the optical band gap change for ZnO cluster and C-doped ZnO clusters has been investigated. The optical gap and the optical spectra depend on the geometry and size of the cluster. Our study reveals this dependence and also adds the effect of carbon doping. This is fruitful for tuning optical band gap for optoelectronic devices using suitable doping elements.

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International Journal of Scientific Research in Science and Technology

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Published

2018-04-30

Issue

Volume 4, Issue 5, March-April-2018

Section

Research Articles

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This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

[1]
Sunil P. Chavan, Vaishali A. Bambole, " Effect of carbon doping on electronic structure and optical properties of ZnO clusters, International Journal of Scientific Research in Science and Technology(IJSRST), Online ISSN : 2395-602X, Print ISSN : 2395-6011, Volume 4, Issue 5, pp.1779-1785, March-April-2018.