Conductivity and transparency of TiO2 from first principles

Andre Schleife, Joel B. Varley, Anderson Janotti, Chris G. Van De Walle

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Titanium dioxide is a versatile material with ubiquitous applications, many of which are critically linked to either light absorption or transparency in the visible spectral range in addition to electrical conductivity. Doping is a well-known way to influence those properties in order to bring them into a desired range. Working towards a comprehensive understanding of the electronic and optical properties of TiO2 (as well as of the link between them) we review and summarize electronicstructure results that we obtained using cutting-edge theoretical spectroscopy techniques. We focus on the formation of electron and hole polarons and we elucidate the influence of doping on the optical properties of TiO2. In addition, we present new results for the reflectivity of pure TiO2.

Original languageEnglish (US)
Title of host publicationSolar Hydrogen and Nanotechnology VIII
StatePublished - 2013
Externally publishedYes
EventSolar Hydrogen and Nanotechnology VIII - San Diego, CA, United States
Duration: Aug 28 2013Aug 29 2013

Publication series

NameProceedings of SPIE - The International Society for Optical Engineering
ISSN (Print)0277-786X
ISSN (Electronic)1996-756X


OtherSolar Hydrogen and Nanotechnology VIII
Country/TerritoryUnited States
CitySan Diego, CA


  • Doping
  • Electron polaron
  • First principles
  • Hole polaron
  • Optical absorption
  • Reflectivity
  • Titania

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Computer Science Applications
  • Applied Mathematics
  • Electrical and Electronic Engineering


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