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Titanium dioxide has been extensively studied in recent decades for itsimportant photocatalytic application in environmental purification. The searchfor a method to narrow the optical band-gap of TiO2 plays a key role forenhancing its photocatalytic application. The optical band gap of epitaxialrutile and anatase TiO2 thin films deposited by helicon magnetron sputtering onsapphire and on SrTiO3 substrates was correlated to the lattice constantsestimated from HRTEM images and SAED. The optical band-gap of 3.03 eV forbulk-rutile increased for the thin films to 3.37 on sapphire. The band gap of3.20 eV for bulk-anatase increases to 3.51 on SrTiO3. In order to interpret theoptical band gap expansion for both phases, ab-initio calculations wereperformed using the Vienna ab-initio software. The calculations for rutile aswell anatase show an almost linear increase of the band gap width withdecreasing volume or increasing lattice constant a. The calculated band gapfits well with the experimental values. The conclusion from these calculationsis, in order to achieve a smaller band-gap for both, rutile or anatase, thelattice constants c has to be compressed, and a has to be expanded.Comment: 4 pages, 4 figures, 1 tabl

AB-INITIO CALCULATIONS OF THE OPTICAL BAND GAP OF TiO2 THIN FILMS

AB-INITIO CALCULATIONS OF THE OPTICAL BAND GAP OF TiO₂ THIN FILMS