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Updated: Aug 11, 2026

Digital Printing of Titanium Dioxide for Dye Sensitized Solar Cells
Published on: May 4, 2016
Electronic Bulk and Surface Properties of Titanium Dioxide Studied by DFT-1/2
Amirhossein Bayani1, Julian Gebhardt1,2, Christian Elsässer1,2,3
1Fraunhofer Institute for Mechanics of Materials IWM, Wöhlerstraße 11, 79108 Freiburg, Germany.
Abstract:
Transparent conductive oxides, such as TiO2, are important functional materials for optoelectronic and photovoltaic devices. We investigate the electronic bulk properties of the TiO2 phases rutile and anatase with the DFT-1/2 method and obtain a quantitatively good description of their electronic band structures. We then applied this method to the (001) surfaces of rutile and anatase and calculated their ionization potentials (IPs) and work functions (WF). To relate these calculated surface properties with values from experiments, we evaluated the effect of varying the oxygen stoichiometry at the surface on both IP and WF.
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