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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Main Author:	Rajaniemi, T. (Tatu)
Format:	Dissertation
Language:	English
Published:	University of Oulu 2016
Subjects:	Physics
Online Access:	http://urn.fi/URN:NBN:fi:oulu-201612103250 http://nbn-resolving.de/urn:nbn:fi:oulu-201612103250

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spelling	ndltd-oulo.fi-oai-oulu.fi-nbnfioulu-2016121032502018-06-20T04:57:36ZElectronic and optical properties of TiO₂ nanoclustersRajaniemi, T. (Tatu)info:eu-repo/semantics/openAccess© Tatu Rajaniemi, 2016PhysicsThe 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.University of Oulu2016-12-12info:eu-repo/semantics/masterThesisinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://urn.fi/URN:NBN:fi:oulu-201612103250urn:nbn:fi:oulu-201612103250eng
collection	NDLTD
language	English
format	Dissertation
sources	NDLTD
topic	Physics
spellingShingle	Physics Rajaniemi, T. (Tatu) Electronic and optical properties of TiO₂ nanoclusters
description	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.
author	Rajaniemi, T. (Tatu)
author_facet	Rajaniemi, T. (Tatu)
author_sort	Rajaniemi, T. (Tatu)
title	Electronic and optical properties of TiO₂ nanoclusters
title_short	Electronic and optical properties of TiO₂ nanoclusters
title_full	Electronic and optical properties of TiO₂ nanoclusters
title_fullStr	Electronic and optical properties of TiO₂ nanoclusters
title_full_unstemmed	Electronic and optical properties of TiO₂ nanoclusters
title_sort	electronic and optical properties of tio₂ nanoclusters
publisher	University of Oulu
publishDate	2016
url	http://urn.fi/URN:NBN:fi:oulu-201612103250 http://nbn-resolving.de/urn:nbn:fi:oulu-201612103250
work_keys_str_mv	AT rajaniemittatu electronicandopticalpropertiesoftio2nanoclusters
_version_	1718697598156537856

Electronic and optical properties of TiO₂ nanoclusters

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