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Computational study of low index surface of an anatase TiO2 doped with ruthenium (Ru) and strontium (sr) for application in Dye sensitized solar cells

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dc.contributor.advisor Maluta, N. E.
dc.contributor.advisor Maphanga, R. R.
dc.contributor.author Nemudzivhadi, Hulisani
dc.date 2019
dc.date.accessioned 2019-06-05T09:32:45Z
dc.date.available 2019-06-05T09:32:45Z
dc.date.issued 2019-05-18
dc.identifier.citation Nemudzivhadi, Hulisani (2019) Computational study of low index surface of an anatase TiO2 doped with ruthenium (Ru) and strontium (sr) for application in Dye sensitized solar cells, University of Venda, South Africa,<http://hdl.handle.net/11602/1341>.
dc.identifier.uri http://hdl.handle.net/11602/1341
dc.description MSc (Physics) en_US
dc.description Department of Physics
dc.description.abstract Titanium dioxide (TiO2) is considered to be an ideal semiconductor for photocatalysis because of its high stability, low cost and safety towards both humans and the environment. Doping TiO2 with different elements has attracted much attention as the most important way of enhancing the visible light absorption, in order to improve the efficiency of the dye sensitized solar cells (DSSCs). In this study, first principle density functional theory was used to investigate electronic and optical properties of bulk anatase TiO2, undoped, and ruthenium (Ru) and strontium (Sr) doped anatase TiO2 (1 0 0) surface. Two different doping approaches i.e., substitutional and adsorption mechanisms were considered in this study. The results showed that absorption band edges of Ru and Sr-doped anatase TiO2 (1 0 0) surface shift to the long wavelength region compared to the bulk anatase TiO2 and undoped anatase TiO2 (1 0 0) surface. Also, the results revealed that the band gap values and the carrier mobility in the valence band, conduction band and impurity energy levels have a synergetic influence on the visible-light absorption and photocatalytic activity of the doped anatase TiO2 (1 0 0) surface. Furthermore, according to the calculated results, we propose the optical transition mechanisms of Ru and Sr-doped anatase TiO2 (1 0 0) surface. Thus, we conclude that the visible light response of TiO2 can be modulated by doping with both Ru and Sr. However, Sr-doped system shows higher photocatalytic activity than the Ru-doped system. The study has successfully probed the interesting optical response mechanism of TiO2 (1 0 0) surface. en_US
dc.description.sponsorship NRF en_US
dc.format.extent 1 online resource (x, 74 leaves : color illustrations)
dc.language.iso en en_US
dc.rights University of Venda
dc.subject Doping en_US
dc.subject Anatase en_US
dc.subject TiO2 en_US
dc.subject Low index surface en_US
dc.subject First principle densityfunctional theory en_US
dc.subject Electronic properties en_US
dc.subject Optical properties en_US
dc.subject Photocatalytic activity en_US
dc.subject.ddc 621.31244
dc.subject.lcsh Titanium dioxide
dc.subject.lcsh Solar cells
dc.subject.lcsh Solar radiation
dc.subject.lcsh Solar energy -- Climatic factors
dc.subject.lcsh Solar greenhouses
dc.title Computational study of low index surface of an anatase TiO2 doped with ruthenium (Ru) and strontium (sr) for application in Dye sensitized solar cells en_US
dc.type Dissertation en_US


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