Improving the photocatalytic activity of tetragonal BiVO4 with zircon-type structure through W doping; Ab initio calculations

Toprek, Dragan; Koteski, Vasil J.

doi:10.1016/j.matchemphys.2021.124439

Само за регистроване кориснике

2021

Аутори

Toprek, Dragan

Koteski, Vasil J.

Чланак у часопису (Објављена верзија)

Метаподаци

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Апстракт

In this paper we studied the effects of the concentration of W as a doped atom on the V lattice site on the electronic and optical properties of tetragonal zircon-type BiVO4 structure. The calculations were performed by the first-principles density functional theory WIEN2k code. The doping strategy was targeting V atoms substituted by W atoms using the same lattice parameters as pure BiVO4 structure. To avoid the self interaction of impurities, the supercell method was adopted ensuring a sufficient length between the impurities in all directions. For all considered concentrations, the optical properties in the visible light range of λ≥550nm are improved over the undoped BiVO4. © 2021 Elsevier B.V.

Кључне речи:

Electronic structure / Optical properties / Defect formation energy / Photocatalytic properties

Извор:
Materials Chemistry and Physics, 2021, 264, 124439-

Финансирање / пројекти:

Ministry of Education, Science and Technological Development of the Republic of Serbia

DOI: 10.1016/j.matchemphys.2021.124439

ISSN: 0254-0584

WoS: 000632080500001

Scopus: 2-s2.0-85101878590

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	11
	12

URI

https://vinar.vin.bg.ac.rs/handle/123456789/9139

Колекције

Институција/група

Vinča

TY  - JOUR
AU  - Toprek, Dragan
AU  - Koteski, Vasil J.
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9139
AB  - In this paper we studied the effects of the concentration of W as a doped atom on the V lattice site on the electronic and optical properties of tetragonal zircon-type BiVO4 structure. The calculations were performed by the first-principles density functional theory WIEN2k code. The doping strategy was targeting V atoms substituted by W atoms using the same lattice parameters as pure BiVO4 structure. To avoid the self interaction of impurities, the supercell method was adopted ensuring a sufficient length between the impurities in all directions. For all considered concentrations, the optical properties in the visible light range of λ≥550nm are improved over the undoped BiVO4. © 2021 Elsevier B.V.
T2  - Materials Chemistry and Physics
T1  - Improving the photocatalytic activity of tetragonal BiVO4 with zircon-type structure through W doping; Ab initio calculations
VL  - 264
SP  - 124439
DO  - 10.1016/j.matchemphys.2021.124439
ER  -

@article{
author = "Toprek, Dragan and Koteski, Vasil J.",
year = "2021",
abstract = "In this paper we studied the effects of the concentration of W as a doped atom on the V lattice site on the electronic and optical properties of tetragonal zircon-type BiVO4 structure. The calculations were performed by the first-principles density functional theory WIEN2k code. The doping strategy was targeting V atoms substituted by W atoms using the same lattice parameters as pure BiVO4 structure. To avoid the self interaction of impurities, the supercell method was adopted ensuring a sufficient length between the impurities in all directions. For all considered concentrations, the optical properties in the visible light range of λ≥550nm are improved over the undoped BiVO4. © 2021 Elsevier B.V.",
journal = "Materials Chemistry and Physics",
title = "Improving the photocatalytic activity of tetragonal BiVO4 with zircon-type structure through W doping; Ab initio calculations",
volume = "264",
pages = "124439",
doi = "10.1016/j.matchemphys.2021.124439"
}

Toprek, D.,& Koteski, V. J.. (2021). Improving the photocatalytic activity of tetragonal BiVO4 with zircon-type structure through W doping; Ab initio calculations. in Materials Chemistry and Physics, 264, 124439.
https://doi.org/10.1016/j.matchemphys.2021.124439

Toprek D, Koteski VJ. Improving the photocatalytic activity of tetragonal BiVO4 with zircon-type structure through W doping; Ab initio calculations. in Materials Chemistry and Physics. 2021;264:124439.
doi:10.1016/j.matchemphys.2021.124439 .

Toprek, Dragan, Koteski, Vasil J., "Improving the photocatalytic activity of tetragonal BiVO4 with zircon-type structure through W doping; Ab initio calculations" in Materials Chemistry and Physics, 264 (2021):124439,
https://doi.org/10.1016/j.matchemphys.2021.124439 . .