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

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons22010

Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;
Materials Department, University of California;
European Theoretical Spectroscopy Facility (ETSF);

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Zitation

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.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-000E-E366-E
Zusammenfassung
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%.