| Autor: |
Smirnova, O. V., Grebenyuk, A. G., Lobanov, V. V., Khalyavka, T. A., Shcherban, N. D., Permyakov, V. V., Scherbakov, S. N. |
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| Zdroj: |
Applied Nanoscience; Jul2023, Vol. 13 Issue 7, p5345-5355, 11p |
| Abstrakt: |
Experimental (scanning electron microscopy, transmission electron microscopy, Fourier-transform infrared spectroscopy, UV-Vis diffuse reflectance spectroscopy, X-ray powder diffraction) and theoretical (density functional theory, time-dependent density functional theory) methods were used to study the electronic structure and optical spectra in the infrared, ultraviolet and visible regions of TiO2, modified with different amounts of tin or lanthanum. Such a combined examination seems to be reliable for elucidation of the interrelations between the structure and properties of TiO2 including containing various defects and makes it possible to study the effect of dangling bonds, cationic and anionic doping, role of surface energy and related aspects. The experimental spectra are in good agreement with the theoretically predicted. Materials containing Ti, O and Sn (La) are characterized by variation of the energy bands, which is explained by the embedding of impurity atoms into crystal lattice of the basic substance. The influence of the number and mode of arrangement of impurity atoms of tin and lanthanum in the cluster models of doped TiO2 was found to affect significantly the experimentally observed spectra of the samples. This makes it possible to justify the presence of impurities in the samples, estimate their amount as well as suggest the most likely environment of impurity atoms in the structure of TiO2. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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