| ONDRAČKA, Pavel, David NEČAS, Michele CARETTE, Stephane ELISABETH, David HOLEC, Agnes GRANIER, Antoine GOULLET, Lenka ZAJÍČKOVÁ a Mireille RICHARD-PLOUET. Unravelling local environments in mixed TiO2-SiO2 thin films by XPS and ab initio calculations. Applied Surface Science. Amsterdam: Elsevier, 2020, roč. 510, April 2020, s. 1-11. ISSN 0169-4332. Dostupné z: https://dx.doi.org/10.1016/j.apsusc.2019.145056. |
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@article{1731140,
author = {Ondračka, Pavel and Nečas, David and Carette, Michele and Elisabeth, Stephane and Holec, David and Granier, Agnes and Goullet, Antoine and Zajíčková, Lenka and RichardandPlouet, Mireille},
article_location = {Amsterdam},
article_number = {April 2020},
doi = {http://dx.doi.org/10.1016/j.apsusc.2019.145056},
keywords = {TixSi1-xO2; X-ray photoelectron spectroscopy (XPS); Phase separation; Density functional theory (DFT)},
language = {eng},
issn = {0169-4332},
journal = {Applied Surface Science},
note = {doc. Zajíčková - dle rozhodnutí ředitelů 5.3.2024},
title = {Unravelling local environments in mixed TiO2-SiO2 thin films by XPS and ab initio calculations},
url = {https://doi.org/10.1016/j.apsusc.2019.145056},
volume = {510},
year = {2020}
}
TY - JOUR
ID - 1731140
AU - Ondračka, Pavel - Nečas, David - Carette, Michele - Elisabeth, Stephane - Holec, David - Granier, Agnes - Goullet, Antoine - Zajíčková, Lenka - Richard-Plouet, Mireille
PY - 2020
TI - Unravelling local environments in mixed TiO2-SiO2 thin films by XPS and ab initio calculations
JF - Applied Surface Science
VL - 510
IS - April 2020
SP - 1-11
EP - 1-11
PB - Elsevier
SN - 01694332
N1 - doc. Zajíčková - dle rozhodnutí ředitelů 5.3.2024
KW - TixSi1-xO2
KW - X-ray photoelectron spectroscopy (XPS)
KW - Phase separation
KW - Density functional theory (DFT)
UR - https://doi.org/10.1016/j.apsusc.2019.145056
L2 - https://doi.org/10.1016/j.apsusc.2019.145056
N2 - Mixed TixSi1-xO2 oxide can exhibit a partial phase separation of the TiO2 and SiO2 phases at the atomic level. The quantification of TiO2-SiO2 mixing in the amorphous material is complicated and was so far done mostly by infrared spectroscopy. We developed a new approach to the fitting of X-ray photoelectron spectroscopy data for the quantification of partial phase separation in amorphous TixSi1-xO2 thin films deposited by plasma enhanced chemical vapour deposition. Several fitting constraints reducing the total number of degrees of freedom in the fits and thus the fit uncertainty were obtained by using core electron binding energies predicted by density functional theory calculations on TixSi1-xO2 amorphous supercells. Consequently, a decomposition of the O is peak into TiO2, SiO2 and mixed components was possible. The component areas ratios were compared with the ratios predicted by older theoretical models based on the atomic environment statistics and we also developed several new models corresponding to more realistic atomic structure and partial mixing. Based on the comparison we conclude that the studied films are mostly disordered, with only a moderate phase separation.
ER -
ONDRAČKA, Pavel, David NEČAS, Michele CARETTE, Stephane ELISABETH, David HOLEC, Agnes GRANIER, Antoine GOULLET, Lenka ZAJÍČKOVÁ a Mireille RICHARD-PLOUET. Unravelling local environments in mixed TiO2-SiO2 thin films by XPS and ab initio calculations. \textit{Applied Surface Science}. Amsterdam: Elsevier, 2020, roč.~510, April 2020, s.~1-11. ISSN~0169-4332. Dostupné z: https://dx.doi.org/10.1016/j.apsusc.2019.145056.
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