10-14 July 2016
Africa/Johannesburg timezone
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Computational Studies of Ru and Sr-doped anatase TiO<sub>2</sub> on three low index surfaces for application on DSSCs

12 Jul 2016, 15:00
Oral Presentation Computational Physics Parallel Track B


Mr Hulisani Nemudzivhadi (University of venda)

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Titanium dioxide (TiO2) is considered very close to an ideal semiconductor for photocatalysis because of its high stability, low cost and safety toward both humans and the environment. Therefore doping TiO2 with different element has attracted researchers as the most important way of improving the width of the band structure and the adsorption on different wavelength region in order to improve the efficiency of catalytic activity and conversion. In this work we are focusing on how to enhance the efficiency of DSSCs using the density function theory (DFT) technique. We firstly vary the distance between the anatase TiO2 surface and the added atom Ru. Each Ru-doped anatase TiO2 (100) and (110) surfaces were optimized in order to get the total energies and structure to see the effect of the separation between the defect and the surface of TiO2. Secondly we take the system that gives the least energy and calculate their properties, i.e. density of state (DOS), Band gaps and optical. Our results shows that the band gaps of pure anatase TiO2 (100) and (110) surfaces are greater than the band gaps of Ru-doped anatase TiO2 (100) and (110) surfaces. Which means that the Ru-doped anatase TiO2 (100) and (110) surfaces have the high photocatalytic activity than pure TiO2, because the larger the band gap, the greater the difficulty for the valence electrons to jump to the conduction band, thus explains poor electricity conductivity of non-metals.

Primary author

Mr Hulisani Nemudzivhadi (University of venda)


Dr Nnditshedzeni Eric Maluta (University of Venda) Dr Rapela Maphanga (University of Limpopo) Prof. V Sankaran (University of Venda)

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