Improving the photocatalytic activity of tetragonal BiVO4 with zircon-type structure through W doping; Ab initio calculations
Само за регистроване кориснике
2021
Чланак у часопису (Објављена верзија)
,
© 2021 Elsevier B.V.
Метаподаци
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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 propertiesИзвор:
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
Институција/група
VinčaTY - 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 . .