Ab-initio calculations of the Optical band-gap of TiO2 thin films

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dc.creatorWunderlich, Wilfried
dc.creatorMiao, Lei
dc.creatorTanemura, Masaki
dc.creatorTanemura, Sakae
dc.creatorJin, Ping
dc.creatorKaneko, Kenji
dc.creatorTerai, Asuka
dc.creatorNabatova-Gabin, Nataliya
dc.creatorBelkada, Rachid
dc.date2004-04-09
dc.date.accessioned2026-07-07T02:57:32Z
dc.date.available2026-07-07T02:57:32Z
dc.descriptionTitanium dioxide has been extensively studied in recent decades for its important photocatalytic application in environmental purification. The search for a method to narrow the optical band-gap of TiO2 plays a key role for enhancing its photocatalytic application. The optical band gap of epitaxial rutile and anatase TiO2 thin films deposited by helicon magnetron sputtering on sapphire and on SrTiO3 substrates was correlated to the lattice constants estimated from HRTEM images and SAED. The optical band-gap of 3.03 eV for bulk-rutile increased for the thin films to 3.37 on sapphire. The band gap of 3.20 eV for bulk-anatase increases to 3.51 on SrTiO3. In order to interpret the optical band gap expansion for both phases, ab-initio calculations were performed using the Vienna ab-initio software. The calculations for rutile as well anatase show an almost linear increase of the band gap width with decreasing volume or increasing lattice constant a. The calculated band gap fits well with the experimental values. The conclusion from these calculations is, in order to achieve a smaller band-gap for both, rutile or anatase, the lattice constants c has to be compressed, and a has to be expanded.
dc.description4 pages, 4 figures, 1 table
dc.identifierhttps://arxiv.org/abs/cond-mat/0404222
dc.identifierhttp://arxiv.org/abs/cond-mat/0404222
dc.identifierInternational Journal of Nanoscience, 3 [4&5] (2004) 439-445
dc.identifierdoi:10.1142/S0219581X04002231
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/23703
dc.subjectMaterials Science
dc.titleAb-initio calculations of the Optical band-gap of TiO2 thin films
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