Density functional theory study of adsorption of cronconate dyes on TiO2 Anatase (010) and (100) surfaces

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dc.contributor.advisor Maluta, N. E.
dc.contributor.advisor Maphanga, R. R.
dc.contributor.author Ranwaha, Tshifhiwa Steven
dc.date 2018
dc.date.accessioned 2019-06-05T18:27:52Z
dc.date.available 2019-06-05T18:27:52Z
dc.date.issued 2019-05-18
dc.identifier.citation Ranwaha, Tshifhiwa Steven (2018) Density functional theory study of adsorption of cronconate dyes on TiO2 Anatase (010) and (100) surfaces, University of Venda, South Africa.<http://hdl.handle.net/11602/1359>.
dc.identifier.uri http://hdl.handle.net/11602/1359
dc.description MSc (Physics) en_US
dc.description Department of Physics
dc.description.abstract Currently the dye sensitized solar cells have attracted more attention due to their low cost, transparency and flexibility. These types of solar cells use the dye molecule adsorbed on TiO2 semiconductor in Nano architecture with the role of absorbing photons, in recent research attempts are being made to shifts the absorption spectral of TiO2 to visible and near infrared–region of solar spectrum to achieve maximum photo absorption which yields to an increase in the efficiency of the dye sensitized solar cells. In the current study, density functional theory (DFT) was used to model two croconate dyes (CR1 and CR2), one with an electron donating methyl group (CR1) and the other with an electron –withdrawing caboxyl group (CR2). The geometric, electronic and optical properties of these dyes were compared. The adsorption behaviour of the two dyes on (010 and 100) anatase TiO2 surfaces were investigated in this study by employing first principle calculation based on DFT using a plane-wave pseudo potential method. The generalized gradient approximation (GGA) was used in the scheme of Perdew-Burke Ernzerhof to describe the exchange -correlation function as implemented in the CASTEP package in Material Studio of BIOVIA. The adsorption results shows a spontaneous electron injection followed by efficient regeneration of the oxidized dye molecules by the electrolyte and strong binding ability of CR2 to the TiO2 surface, but also shows a comparable binding strength of CR1. The results of this study will help in the design of high efficient dye for DSSCs. en_US
dc.description.sponsorship NRF en_US
dc.format.extent 1 online resource (xi, 70 leaves: color illustrations)
dc.language.iso en en_US
dc.rights University of Venda
dc.subject Dye en_US
dc.subject Dye sensitized solar cells en_US
dc.subject Croconate en_US
dc.subject Efficiency en_US
dc.subject.ddc 333.7923
dc.subject.lcsh Solar cells
dc.subject.lcsh Solar batteries
dc.subject.lcsh Solar energy
dc.subject.lcsh Magnetism
dc.subject.lcsh Electricity
dc.title Density functional theory study of adsorption of cronconate dyes on TiO2 Anatase (010) and (100) surfaces en_US

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