Impurity centers and electronic band structure of lithium-doped cadmium oxide
| Autor: | T.V. Dyachkova, N. A. Zhuravlev, Alexander P. Tyutyunnik, A.V. Skachkov, Vladlen P. Zhukov, I. R. Shein, Vladimir N. Krasil’nikov, Tatyana A. Denisova |
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| Rok vydání: | 2018 |
| Předmět: |
inorganic chemicals
010302 applied physics Cadmium Materials science Process Chemistry and Technology chemistry.chemical_element 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials NMR spectra database chemistry.chemical_compound chemistry Absorption edge Impurity Interstitial defect 0103 physical sciences Materials Chemistry Ceramics and Composites Cadmium oxide Physical chemistry Lithium 0210 nano-technology Electronic band structure |
| Zdroj: | Ceramics International. 44:17313-17318 |
| ISSN: | 0272-8842 |
| DOI: | 10.1016/j.ceramint.2018.06.193 |
| Popis: | Prepared by the precursor method, lithium-doped cadmium oxide samples were synthesized using mixed formates of Cd 1- x Li x (HCOO) 2 ·2H 2 O (0 ≤ x ≤ 0.075) as a precursor. NMR spectra were obtained on the lithium nuclei incorporated in cadmium oxide; and it is demonstrated that there is only one type of impurity centers to be found. The first-principle method using a projector augmented wave (PAW) approach is applied to carry out electronic band structure calculations and to analyze optical absorption spectra for the cases of lithium atoms occupying interstitial sites and of lithium atoms substituting for cadmium or oxygen atoms. Calculations are carried out to determine energy-efficient preferences for sites of impurity centers, which indicate as the most probable the presence of lithium atoms at the interstitial sites, with vacancies observed in the cadmium sublattice. The presence of lithium atoms at the interstitial sites appears to be explaining the conductivity increase and the red-shift of the absorption edge observed in experiments. |
| Databáze: | OpenAIRE |
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