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  Enhanced Optical Absorption Due to Symmetry Breaking in TiO2(1−x)S2x Alloys

Schleife, A., Rinke, P., Bechstedt, F., & Van de Walle, C. G. (2013). Enhanced Optical Absorption Due to Symmetry Breaking in TiO2(1−x)S2x Alloys. The Journal of Physical Chemistry C, 117(8), 4189-4193. doi:10.1021/jp3106937.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-000E-E366-E Version Permalink: https://hdl.handle.net/11858/00-001M-0000-000E-E367-C
Genre: Journal Article

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 Creators:
Schleife, André1, 2, Author
Rinke, Patrick2, 3, 4, Author           
Bechstedt, Friedhelm2, 5, Author
Van de Walle, Chris G.4, Author
Affiliations:
1Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore, California 94550, United States, ou_persistent22              
2European Theoretical Spectroscopy Facility (ETSF), ou_persistent22              
3Theory, Fritz Haber Institute, Max Planck Society, Faradayweg 4-6, 14195 Berlin, ou_634547              
4Materials Department, University of California, Santa Barbara, California 93106-5050, United States, ou_persistent22              
5Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743 Jena, Germany, ou_persistent22              

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 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 TiO2 lattice. Both effects lead to pronounced absorption of visible light for S concentrations as low as 1.5%.

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Language(s): eng - English
 Dates: 2013-01-182012-10-292013-01-282013-01-28
 Publication Status: Issued
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/jp3106937
 Degree: -

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Title: The Journal of Physical Chemistry C
  Other : J. Phys. Chem. C
Source Genre: Journal
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Publ. Info: Washington DC : American Chemical Society
Pages: - Volume / Issue: 117 (8) Sequence Number: - Start / End Page: 4189 - 4193 Identifier: ISSN: 1932-7447
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766