Unravelling local environments in mixed TiO2-SiO2 thin films by
XPS and ab initio calculations

J 2020

Unravelling local environments in mixed TiO2-SiO2 thin films by XPS and ab initio calculations

ONDRAČKA, Pavel, David NEČAS, Michele CARETTE, Stephane ELISABETH, David HOLEC et. al.

Basic information

Original name

Unravelling local environments in mixed TiO2-SiO2 thin films by XPS and ab initio calculations

Authors

ONDRAČKA, Pavel (203 Czech Republic, belonging to the institution), David NEČAS (203 Czech Republic, belonging to the institution), Michele CARETTE, Stephane ELISABETH, David HOLEC, Agnes GRANIER, Antoine GOULLET, Lenka ZAJÍČKOVÁ (203 Czech Republic, guarantor, belonging to the institution) and Mireille RICHARD-PLOUET

Edition

Applied Surface Science, Amsterdam, Elsevier, 2020, 0169-4332

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

Netherlands

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 6.707

RIV identification code

RIV/00216224:14310/20:00117924

Organization unit

Faculty of Science

DOI

http://dx.doi.org/10.1016/j.apsusc.2019.145056

UT WoS

000514902000004

Keywords in English

TixSi1-xO2; X-ray photoelectron spectroscopy (XPS); Phase separation; Density functional theory (DFT)

Abstract

V originále

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.

Links

LQ1601, research and development project

Name: CEITEC 2020 (Acronym: CEITEC2020)

Investor: Ministry of Education, Youth and Sports of the CR

7AMB15AT017, research and development project

Name: Studium struktury elektronických a optických vlastností tuhých roztoků oxidů s využitím ab initio výpočtů

Investor: Ministry of Education, Youth and Sports of the CR

7AMB15FR036, research and development project

Name: Výzkum dielektrických vrstev TixSiyOz připravených plazmochemickou metodou (PECVD) pro optické a elektronické aplikace

Investor: Ministry of Education, Youth and Sports of the CR

90070, large research infrastructures

Name: IT4Innovations

Citovat

ONDRAČKA, Pavel, David NEČAS, Michele CARETTE, Stephane ELISABETH, David HOLEC, Agnes GRANIER, Antoine GOULLET, Lenka ZAJÍČKOVÁ and Mireille RICHARD-PLOUET. Unravelling local environments in mixed TiO2-SiO2 thin films by XPS and ab initio calculations. Applied Surface Science. Amsterdam: Elsevier, 2020, vol. 510, April 2020, p. 1-11. ISSN 0169-4332. Available from: https://dx.doi.org/10.1016/j.apsusc.2019.145056.

@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 and 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, vol.~510, April 2020, p.~1-11. ISSN~0169-4332. Available from: https://dx.doi.org/10.1016/j.apsusc.2019.145056.

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