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9. Mixed Substitution in P‐Doped Anatase TiO2 Probed by XPS and DFT.

Author

Korotin, Michael A., Boukhvalov, Danil. W., Gavrilov, Nikolay V., Kim, Sang S., Cholakh, Seif O., and Kurmaev, Ernst Z.

Subjects
TITANIUM dioxide films, X-ray photoelectron spectroscopy, DENSITY functional theory, SOL-gel materials, THIN films analysis
Abstract

The investigation of the electronic structure of P‐ion implanted TiO2 thin films (E = 30 keV, D = 1 × 1017 cm−2) with anatase structure is performed by X‐ray photoelectron spectroscopy (XPS) measurements (core levels and valence bands) and first‐principles density functional theory (DFT) calculations. It is found that the XPS P 2p‐spectra reveal the presence of two signals at 134.2 and 130.3 eV which can be attributed to the formation of P–O (with P5+ ions) and P–Ti (with P3− ions) bonds, respectively. This means that both cationic (P → Ti) and anionic (P → O) substitution take place in P‐ion implanted anatase thin films. This conclusion is confirmed by DFT calculations which show that the XPS valence band structure of P:TiO2 can be reproduced only under mixed substitution. The presence of two kinds of phosphorus ions (P5+ and P3−) in ion‐implanted TiO2 can be useful for developing new multifunctional advanced materials with configurable properties for a wide range of applications. [ABSTRACT FROM AUTHOR]

Published
2018
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