Electronic and optical properties of TiO₂ nanoclusters
The electronic and optical properties of the anatase polymorph of titanium dioxide has been studied using software based on density functional theory. In addition, the performance of different methods and approximations in acquiring these properties have been evaluated. The calculated properties inc...
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| Format: | Dissertation |
| Language: | English |
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University of Oulu
2016
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| Online Access: | http://urn.fi/URN:NBN:fi:oulu-201612103250 http://nbn-resolving.de/urn:nbn:fi:oulu-201612103250 |
| Summary: | The electronic and optical properties of the anatase polymorph of titanium dioxide has been studied using software based on density functional theory. In addition, the performance of different methods and approximations in acquiring these properties have been evaluated. The calculated properties include lattice constants and density of states of bulk material and photoabsorption spectra of nanoclusters.
The original goal was to investigate, whether excitonic effects are significant in the optical properties of anatase nanoclusters. It was found that the GPAW software package could not be used to study these effects due to computational limitations. |
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