Mixed Substitution in P-Doped Anatase TiO2 Probed by XPS and DFT

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

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4 Citations (Scopus)


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.

Original languageEnglish
Article number1700477
JournalPhysica Status Solidi (B) Basic Research
Issue number4
Publication statusPublished - Apr 2018
Externally publishedYes


  • anatase structure
  • density functional theory
  • P-doping
  • TiO thin films
  • X-ray photoelectron spectroscopy


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