Photoelectrochemical spectroscopy studies of titanium dioxide surfaces: theory and experiment

J. W. Halley, M. Kozlowski, M. Michalewicz, W. Smyrl, N. Tit

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We describe experimental and theoretical studies of titanium dioxide. Photoelectrochemical data are presented for surfaces of known structure. The oxides were grown anodically on titanium metal. We report calculations of the electronic densities of states and optical conductivities of rutile TiO2 in finite-size samples disordered by the addition of oxygen vacancies for comparison with experiments. We conclude that in less disordered surfaces the electronic structure exhibited by the photospectra is very close to that of bulk rutile TiO2. In contrast, very thin oxides showed evidence of an electronic structure dominated by localized states near the band edge. More disordered oxides gave photospectra in which transitions associated with direct band gap transitions in bulk TiO2 seem to have been suppressed. Taking the structural information on the oxides into account, we argue that this suppression is probably a matrix element effect.

Original languageEnglish (US)
Pages (from-to)397-408
Number of pages12
JournalSurface Science
Issue number3
StatePublished - Oct 2 1991

Bibliographical note

Funding Information:
This work was supported in part by the Department of Energy Office of Basic Energy Sciences through the Corrosion Research Center (grant DE-FGO2-88ER45338) and by the Minnesota Supercomputer Institute. Chris McMillan and Jim Kakalios are thanked for reading the manuscript and providing helpful suggestions.


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