Enhanced optical absorption due to symmetry breaking in TiO 2(1-x)S2x alloys

André Schleife; Patrick Rinke; Friedhelm Bechstedt; Chris G. Van De Walle

doi:10.1021/jp3106937

Enhanced optical absorption due to symmetry breaking in TiO _2(1-x)S_2x alloys

André Schleife, Patrick Rinke, Friedhelm Bechstedt, Chris G. Van De Walle

Research output: Contribution to journal › Article › peer-review

Abstract

Titania (TiO₂) is frequently used in photovoltaic and photocatalytic applications, despite the fact that its main optical absorption occurs only at ∼4 eV. Absorption across the band gap of 3 eV is dipole-forbidden in rutile TiO₂. By means of first-principles theoretical spectroscopy calculations, we demonstrate that alloying with TiS₂ introduces an absorption band into the fundamental gap of TiO₂. In addition, band-edge transitions contribute to optical absorption because the S incorporation breaks the symmetry of the TiO ₂ lattice. Both effects lead to pronounced absorption of visible light for S concentrations as low as 1.5%.

Original language	English (US)
Pages (from-to)	4189-4193
Number of pages	5
Journal	Journal of Physical Chemistry C
Volume	117
Issue number	8
DOIs	https://doi.org/10.1021/jp3106937
State	Published - Feb 28 2013
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

Online availability

10.1021/jp3106937

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Cite this

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title = "Enhanced optical absorption due to symmetry breaking in TiO 2(1-x)S2x alloys",

abstract = "Titania (TiO2) is frequently used in photovoltaic and photocatalytic applications, despite the fact that its main optical absorption occurs only at ∼4 eV. Absorption across the band gap of 3 eV is dipole-forbidden in rutile TiO2. By means of first-principles theoretical spectroscopy calculations, we demonstrate that alloying with TiS2 introduces an absorption band into the fundamental gap of TiO2. In addition, band-edge transitions contribute to optical absorption because the S incorporation breaks the symmetry of the TiO 2 lattice. Both effects lead to pronounced absorption of visible light for S concentrations as low as 1.5%.",

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PY - 2013/2/28

Y1 - 2013/2/28

N2 - Titania (TiO2) is frequently used in photovoltaic and photocatalytic applications, despite the fact that its main optical absorption occurs only at ∼4 eV. Absorption across the band gap of 3 eV is dipole-forbidden in rutile TiO2. By means of first-principles theoretical spectroscopy calculations, we demonstrate that alloying with TiS2 introduces an absorption band into the fundamental gap of TiO2. In addition, band-edge transitions contribute to optical absorption because the S incorporation breaks the symmetry of the TiO 2 lattice. Both effects lead to pronounced absorption of visible light for S concentrations as low as 1.5%.

AB - Titania (TiO2) is frequently used in photovoltaic and photocatalytic applications, despite the fact that its main optical absorption occurs only at ∼4 eV. Absorption across the band gap of 3 eV is dipole-forbidden in rutile TiO2. By means of first-principles theoretical spectroscopy calculations, we demonstrate that alloying with TiS2 introduces an absorption band into the fundamental gap of TiO2. In addition, band-edge transitions contribute to optical absorption because the S incorporation breaks the symmetry of the TiO 2 lattice. Both effects lead to pronounced absorption of visible light for S concentrations as low as 1.5%.

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