Investigation of cobalt doped tin dioxide structure and defects: Density functional theory and empirical force fields
- Authors: Zakaryan H.A.1, Aroutiounian V.M.1
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Affiliations:
- Yerevan State University
- Issue: Vol 52, No 3 (2017)
- Pages: 227-233
- Section: Article
- URL: https://journals.rcsi.science/1068-3372/article/view/228418
- DOI: https://doi.org/10.3103/S1068337217030070
- ID: 228418
Cite item
Abstract
The structure and defects of cobalt doped tin dioxide were investigated using the density functional theory and empirical force fields. The computations were carried out for different concentrations of cobalt (3.125, 6.25, 12.5, and 18.75 at%). It is shown that at the cobalt doping less than 4 at%, the oxygen vacancy occurs at the place of the oxygen bounded by cobalt. The electron density of states is computed when cobalt creates the states near a conduction band. By further increase in the cobalt concentration, the order of the structure begins to destroy.
About the authors
H. A. Zakaryan
Yerevan State University
Author for correspondence.
Email: zhayk91@gmail.com
Armenia, Yerevan
V. M. Aroutiounian
Yerevan State University
Email: zhayk91@gmail.com
Armenia, Yerevan