Band alignment of rutile and anatase TiO2

David O. Scanlon, Charles W. Dunnill, John Buckeridge, Stephen A. Shevlin, Andrew J. Logsdail, Scott M. Woodley, C. Richard A. Catlow, Michael J. Powell, Robert G. Palgrave, Ivan P. Parkin, Graeme W. Watson, Thomas W. Keal, Paul Sherwood, Aron Walsh, Alexey A. Sokol

Research output: Contribution to journalArticlepeer-review

1729 Scopus citations


The most widely used oxide for photocatalytic applications owing to its low cost and high activity is TiO2. The discovery of the photolysis of water on the surface of TiO2 in 1972 launched four decades of intensive research into the underlying chemical and physical processes involved. Despite much collected evidence, a thoroughly convincing explanation of why mixed-phase samples of anatase and rutile outperform the individual polymorphs has remained elusive. One long-standing controversy is the energetic alignment of the band edges of the rutile and anatase polymorphs of TiO2 (ref.). We demonstrate, through a combination of state-of-the-art materials simulation techniques and X-ray photoemission experiments, that a type-II, staggered, band alignment of ∼ 0.4 eV exists between anatase and rutile with anatase possessing the higher electron affinity, or work function. Our results help to explain the robust separation of photoexcited charge carriers between the two phases and highlight a route to improved photocatalysts.

Original languageEnglish
Pages (from-to)798-801
Number of pages4
JournalNature Materials
Issue number9
StatePublished - Sep 2013


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