First-principles studies of single-molecule photovoltaics

Peter Doak*, Isaac Tamblyn, Pierre Thomas Darancet, David Prendergast, Rachel A. Segalman, T. Don Tilley, Jeffrey B. Neaton

*Corresponding author for this work

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


A standard pathway for sunlight to fuel conversion involves using solar photons to generate charge carriers (via the photovoltaic effect) that may then be used to drive a chemical reaction at the electrodes and generate fuel. Organic photovoltaics are promising inexpensive, lightweight alternatives to conventional solar cells. However, many of the physical processes responsible for their poor efficiencies are not well understood. Here, using first-principles calculations based on density functional theory, including the GW self-energy we examine the relationship between molecular structure and electronic level alignment at a covalent donor-acceptor interface. We compute the excitonic states of covalently-joined small molecule donor and acceptor constituents, using the Bethe-Salpeter equation. Importantly these systems use molecular fragments and combinations that should be realizable synthetically and results should be testable experimentally. Work supported in part by the DOE Helios SERC. Computational provided by NERSC.

Original languageEnglish (US)
Title of host publicationAmerican Chemical Society - 238th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers
StatePublished - 2009
Externally publishedYes
Event238th National Meeting and Exposition of the American Chemical Society, ACS 2009 - Washington, DC, United States
Duration: Aug 16 2009Aug 20 2009

Publication series

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


Other238th National Meeting and Exposition of the American Chemical Society, ACS 2009
Country/TerritoryUnited States
CityWashington, DC

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)


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