Enhanced Optical Absorption Due to Symmetry Breaking in TiO2(1–x)S2x Alloys | Zendy

André Schleife | Zendy; Patrick Rinke | Zendy; F. Bechstedt | Zendy; Chris G. Van de Walle | Zendy

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Enhanced Optical Absorption Due to Symmetry Breaking in TiO_2(1–x)S_2x Alloys

Author(s) -

André Schleife,

Patrick Rinke,

F. Bechstedt,

Chris G. Van de Walle

Publication year - 2013

Publication title -

the journal of physical chemistry c

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.401

H-Index - 289

eISSN - 1932-7455

pISSN - 1932-7447

DOI - 10.1021/jp3106937

Subject(s) - absorption (acoustics) , symmetry breaking , materials science , physics , condensed matter physics , optics , particle physics

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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