Details

Autor(en) / Beteiligte

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

Titel

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

Ist Teil von

• physica status solidi (b), 2018-04, Vol.255 (4), p.n/a

Erscheinungsjahr

2018

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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. Both the cationic (P→Ti) and anionic (P→O) substitution are found in P‐ion implanted anatase thin films from the XPS P 2p spectra (a). The mixing substitution induces the formation of phosphate [PO4]3− ions and the appearance of metallic Ti–P states in the valence band (b).