August 28, 2022 to September 1, 2022
Serbian Academy of Sciences and Arts – SASA
Europe/Belgrade timezone

Tailoring the photocatalytic properties of anatase $TiO_2$ by B - $TM$ ($TM$ = Pt, Ta, V) co-doping

S11-EPASE-205
Aug 29, 2022, 6:00 PM
1h 30m
Lobby (Faculty of Physics)

Lobby

Faculty of Physics

Board: S11-EPASE-205
Poster presentation S11 Environmental Physics – Alternative Sources of Energy Poster session

Speaker

Valentin N. Ivanovski (Vinča Institute of Nuclear Sciences - National Institute of the Republic of Serbia, University of Belgrade)

Description

In the present work, the electronic and optical properties of (B, $TM$) co-doped ($TM$ = Pt, Ta, V) anatase TiO$_2$ were investigated using modified density functional theory (DFT) calculations, in order to provide insight into the synergistic effect of co-doping with various elements on the photoactivity of TiO$_2$. We considered two combinations for each co-doped sample, with $TM$ atom replacing Ti atom and B atom either replacing O atom or embedding interstitially into TiO$_2$ lattice. The calculations showed that for all studied transition metals, the co-doping is more favorable in the case of interstitially doped boron than for the substitutional one and under the O-rich conditions. For the co-doped systems with B atom substitutionally replacing O atom, a small reduction of the band gap is observed in all the investigated cases. In contrast, the results obtained for the co-doped systems with boron embedded interstitially into TiO$_2$ lattice, exhibited no band gap narrowing. However, in these systems, the doping induced localized states within the band gap, which could enhance visible light absorption through a two step optical transition from the valence to conduction band.

Primary authors

Valentin N. Ivanovski (Vinča Institute of Nuclear Sciences - National Institute of the Republic of Serbia, University of Belgrade) Jelena Belošević-Čavor (Vinča Institute of Nuclear Sciences - National Institute of the Republic of Serbia, University of Belgrade) Vasil Koteski (Vinča Institute of Nuclear Sciences - National Institute of the Republic of Serbia, University of Belgrade) Ana Umićević (Vinča Institute of Nuclear Sciences - National Institute of the Republic of Serbia, University of Belgrade)

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