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

作者: Nataliya Nabatova-Gabin , Masaki Tanemura , Sakae Tanemura , Kenji Kaneko , Lei Miao

DOI: 10.1142/S0219581X04002231

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摘要: Titanium dioxide has been extensively studied in recent decades for its important photocatalytic application environmental purification. The search a method to narrow the optical band gap of TiO2 plays key role enhancing application. epitaxial rutile and anatase thin films deposited by helicon magnetron sputtering on sapphire SrTiO3 substrates was correlated lattice constants. 3.03 eV bulk-rutile increased 3.37 sapphire. 3.20 bulk-anatase increases 3.51 SrTiO3. In order interpret this expansion, ab-initio calculations were performed using Vienna software. as well show an almost linear increase width with decreasing volume or increasing constant a. calculated fits experimental values. conclusion from these is, achieve smaller both, anatase, c be compressed, expanded.

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