Resonant Photoemission study of single crystal TiO2 (101) and (001) anatase,

A.G. Thomas; W.R. Flavell; A.R. Kumarasinghe; A.K. Mallick; G. Smith; D. Tsoutsou; S. Patel; R. Stockbauer; M. Graetzel; R. Hengerer; M. Grätzel

doi:10.1103/PhysRevB.67.035110

Resonant Photoemission study of single crystal TiO2 (101) and (001) anatase,

A.G. Thomas, W.R. Flavell, A.R. Kumarasinghe, A.K. Mallick, G. Smith, D. Tsoutsou, S. Patel, R. Stockbauer, M. Graetzel, R. Hengerer, M. Grätzel

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Abstract

The resonant behavior of anatase TiO2 (101) and (001) surfaces has been investigated using synchrotron photoemission spectroscopy. The data are compared with earlier photoemission work from rutile TiO2(110) and calculations for bulk anatase in order to elucidate the degree of Ti-O hybridization in the valence band. The results for the (101) surface show good general agreement with bulk band-structure calculations. Deviations from the bulk band structure in the case of the (001) surface are attributed to the reconstruction of this surface. A small peak is observed at around 1 eV binding energy (relative to the Fermi energy) for both surfaces following the creation of surface defects (O vacancies), which is thought to arise from surface Ti3+. The attenuation of this peak by gentle heating in O-2 is attributed to healing of the surface O vacancies.

Original language	English
Article number	035110
Pages (from-to)	351101-351107
Number of pages	6
Journal	Physical Review B: Condensed Matter and Materials Physics
Volume	B67
Issue number	3
DOIs	https://doi.org/10.1103/PhysRevB.67.035110
Publication status	Published - 15 Jan 2003

Keywords

LECTRONIC-STRUCTURE; SURFACE; TIO2(110); HYBRIDIZATION; TIO2(101); DEFECTS;ANATASE

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10.1103/PhysRevB.67.035110

http://link.aps.org/abstract/PRB/v67/e035110

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Thomas, A. G., Flavell, W. R., Kumarasinghe, A. R., Mallick, A. K., Smith, G., Tsoutsou, D., Patel, S., Stockbauer, R., Graetzel, M., Hengerer, R., & Grätzel, M. (2003). Resonant Photoemission study of single crystal TiO2 (101) and (001) anatase, Physical Review B: Condensed Matter and Materials Physics, B67(3), 351101-351107. Article 035110. https://doi.org/10.1103/PhysRevB.67.035110

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title = "Resonant Photoemission study of single crystal TiO2 (101) and (001) anatase,",

abstract = "The resonant behavior of anatase TiO2 (101) and (001) surfaces has been investigated using synchrotron photoemission spectroscopy. The data are compared with earlier photoemission work from rutile TiO2(110) and calculations for bulk anatase in order to elucidate the degree of Ti-O hybridization in the valence band. The results for the (101) surface show good general agreement with bulk band-structure calculations. Deviations from the bulk band structure in the case of the (001) surface are attributed to the reconstruction of this surface. A small peak is observed at around 1 eV binding energy (relative to the Fermi energy) for both surfaces following the creation of surface defects (O vacancies), which is thought to arise from surface Ti3+. The attenuation of this peak by gentle heating in O-2 is attributed to healing of the surface O vacancies.",

keywords = "LECTRONIC-STRUCTURE; SURFACE; TIO2(110); HYBRIDIZATION; TIO2(101); DEFECTS;ANATASE",

author = "A.G. Thomas and W.R. Flavell and A.R. Kumarasinghe and A.K. Mallick and G. Smith and D. Tsoutsou and S. Patel and R. Stockbauer and M. Graetzel and R. Hengerer and M. Gr{\"a}tzel",

year = "2003",

month = jan,

day = "15",

doi = "10.1103/PhysRevB.67.035110",

language = "English",

volume = "B67",

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journal = "Physical Review B: Condensed Matter and Materials Physics",

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Thomas, AG , Flavell, WR, Kumarasinghe, AR, Mallick, AK, Smith, G, Tsoutsou, D, Patel, S, Stockbauer, R, Graetzel, M, Hengerer, R & Grätzel, M 2003, 'Resonant Photoemission study of single crystal TiO2 (101) and (001) anatase,', Physical Review B: Condensed Matter and Materials Physics, vol. B67, no. 3, 035110, pp. 351101-351107. https://doi.org/10.1103/PhysRevB.67.035110

TY - JOUR

T1 - Resonant Photoemission study of single crystal TiO2 (101) and (001) anatase,

AU - Thomas, A.G.

AU - Flavell, W.R.

AU - Kumarasinghe, A.R.

AU - Mallick, A.K.

AU - Smith, G.

AU - Tsoutsou, D.

AU - Patel, S.

AU - Stockbauer, R.

AU - Graetzel, M.

AU - Hengerer, R.

AU - Grätzel, M.

PY - 2003/1/15

Y1 - 2003/1/15

N2 - The resonant behavior of anatase TiO2 (101) and (001) surfaces has been investigated using synchrotron photoemission spectroscopy. The data are compared with earlier photoemission work from rutile TiO2(110) and calculations for bulk anatase in order to elucidate the degree of Ti-O hybridization in the valence band. The results for the (101) surface show good general agreement with bulk band-structure calculations. Deviations from the bulk band structure in the case of the (001) surface are attributed to the reconstruction of this surface. A small peak is observed at around 1 eV binding energy (relative to the Fermi energy) for both surfaces following the creation of surface defects (O vacancies), which is thought to arise from surface Ti3+. The attenuation of this peak by gentle heating in O-2 is attributed to healing of the surface O vacancies.

AB - The resonant behavior of anatase TiO2 (101) and (001) surfaces has been investigated using synchrotron photoemission spectroscopy. The data are compared with earlier photoemission work from rutile TiO2(110) and calculations for bulk anatase in order to elucidate the degree of Ti-O hybridization in the valence band. The results for the (101) surface show good general agreement with bulk band-structure calculations. Deviations from the bulk band structure in the case of the (001) surface are attributed to the reconstruction of this surface. A small peak is observed at around 1 eV binding energy (relative to the Fermi energy) for both surfaces following the creation of surface defects (O vacancies), which is thought to arise from surface Ti3+. The attenuation of this peak by gentle heating in O-2 is attributed to healing of the surface O vacancies.

KW - LECTRONIC-STRUCTURE; SURFACE; TIO2(110); HYBRIDIZATION; TIO2(101); DEFECTS;ANATASE

U2 - 10.1103/PhysRevB.67.035110

DO - 10.1103/PhysRevB.67.035110

M3 - Article

SN - 0163-1829

VL - B67

SP - 351101

EP - 351107

JO - Physical Review B: Condensed Matter and Materials Physics

JF - Physical Review B: Condensed Matter and Materials Physics

IS - 3

M1 - 035110

ER -

Resonant Photoemission study of single crystal TiO2 (101) and (001) anatase,

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