Band alignment of rutile and anatase TiO2

D.O. Scanlon, C.W. Dunnill, J. Buckeridge, S.A. Shevlin, A.J. Logsdail, S.M. Woodley, C.R.A. Catlow, Michael.J. Powell, R.G. Palgrave, I.P. Parkin, G.W. Watson, T.W. Keal, P. Sherwood, A. Walsh, A.A. Sokol

Research output: Contribution to journalArticle

1116 Citations (Scopus)

Abstract

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 19721 launched four decades of intensive research into the underlying chemical and physical processes involved2,3,4,5. Despite much collected evidence, a thoroughly convincing explanation of why mixed-phase samples of anatase and rutile outperform the individual polymorphs has remained elusive6. One long-standing controversy is the energetic alignment of the band edges of the rutile and anatase polymorphs of TiO2 (ref.7 ). 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
JournalNature Materials
Volume12
Issue number9
Early online date7 Jul 2013
DOIs
Publication statusPublished - Sep 2013

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anatase
rutile
Titanium dioxide
alignment
Polymorphism
Electron affinity
Photolysis
Photoemission
Photocatalysts
electron affinity
Charge carriers
photolysis
charge carriers
photoelectric emission
routes
X rays
Oxides
oxides
titanium dioxide
water

Cite this

Scanlon, D. O., Dunnill, C. W., Buckeridge, J., Shevlin, S. A., Logsdail, A. J., Woodley, S. M., ... Sokol, A. A. (2013). Band alignment of rutile and anatase TiO2. Nature Materials, 12(9), 798-801. https://doi.org/10.1038/nmat3697

Band alignment of rutile and anatase TiO2. / Scanlon, D.O.; Dunnill, C.W.; Buckeridge, J.; Shevlin, S.A.; Logsdail, A.J.; Woodley, S.M.; Catlow, C.R.A.; Powell, Michael.J.; Palgrave, R.G.; Parkin, I.P.; Watson, G.W.; Keal, T.W.; Sherwood, P.; Walsh, A.; Sokol, A.A.

In: Nature Materials, Vol. 12, No. 9, 09.2013, p. 798-801.

Research output: Contribution to journalArticle

Scanlon, DO, Dunnill, CW, Buckeridge, J, Shevlin, SA, Logsdail, AJ, Woodley, SM, Catlow, CRA, Powell, MJ, Palgrave, RG, Parkin, IP, Watson, GW, Keal, TW, Sherwood, P, Walsh, A & Sokol, AA 2013, 'Band alignment of rutile and anatase TiO2', Nature Materials, vol. 12, no. 9, pp. 798-801. https://doi.org/10.1038/nmat3697
Scanlon DO, Dunnill CW, Buckeridge J, Shevlin SA, Logsdail AJ, Woodley SM et al. Band alignment of rutile and anatase TiO2. Nature Materials. 2013 Sep;12(9):798-801. https://doi.org/10.1038/nmat3697
Scanlon, D.O. ; Dunnill, C.W. ; Buckeridge, J. ; Shevlin, S.A. ; Logsdail, A.J. ; Woodley, S.M. ; Catlow, C.R.A. ; Powell, Michael.J. ; Palgrave, R.G. ; Parkin, I.P. ; Watson, G.W. ; Keal, T.W. ; Sherwood, P. ; Walsh, A. ; Sokol, A.A. / Band alignment of rutile and anatase TiO2. In: Nature Materials. 2013 ; Vol. 12, No. 9. pp. 798-801.
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