Donor and acceptor levels of organic photovoltaic compounds from first principles

Ismaila Dabo, Andrea Ferretti, Cheol Hwan Park, Nicolas Poilvert, Yanli Li, Matteo Cococcioni, Nicola Marzari

Research output: Contribution to journalArticlepeer-review

37 Scopus citations


Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Nevertheless, predicting the optical properties of organic semiconductors has been plagued by the inaccuracy or computational cost of conventional first-principles calculations. In this work, we demonstrate that orbital-dependent density-functional theory based upon Koopmans' condition [Phys. Rev. B, 2010, 82, 115121] is apt for describing donor and acceptor levels for a wide variety of organic molecules, clusters, and oligomers within a few tenths of an electron-volt relative to experiment, which is comparable to the predictive performance of many-body perturbation theory methods at a fraction of the computational cost.

Original languageEnglish (US)
Pages (from-to)685-695
Number of pages11
JournalPhysical Chemistry Chemical Physics
Issue number2
StatePublished - Jan 14 2013

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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