Decreasing the band gap: Highly polarized oxides for solar conversion

Joseph W. Bennett, Ilya Grinberg, Andrew M. Rappe

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review


Solar energy is a promising long-term solution for future energy requirements; however, current solar energy conversion devices are plagued by low efficiency. The use of ferroelectric perovskite oxides is one approach for boosting conversion efficiency. Ferroelectric oxides possess spontaneous polarization and have been shown to produce a bulk photovoltaic effect, in which charged carriers separate to prevent recombination. Currently, most solid oxide ferroelectrics have a band gap of at least 3 eV, absorbing primarily in the UV region. To improve the efficiency of solar hydrogen production, new materials with a decreased band gap and large polarization are needed. Substitutions in perovskites with elements whose bonds with oxygen are less ionic and more covalent should reduce the band gap. We use first-principles density functional theory (DFT) calculations to investigate the ground state structures of precious metal (PM) doped PbTiO3. They are promising candidates to be used as semi-conductive ferroelectric-based substrates for solar conversion devices.

Original languageEnglish
Title of host publicationAmerican Chemical Society - 236th National Meeting and Exposition, Abstracts of Scientific Papers
StatePublished - 2008
Externally publishedYes
Event236th National Meeting and Exposition of the American Chemical Society, ACS 2008 - Philadelpia, PA, United States
Duration: 17 Aug 200821 Aug 2008

Publication series

NameACS National Meeting Book of Abstracts
ISSN (Print)0065-7727


Conference236th National Meeting and Exposition of the American Chemical Society, ACS 2008
Country/TerritoryUnited States
CityPhiladelpia, PA


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