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Donor and acceptor levels of organic photovoltaic compounds from first principles

Abstract : 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 82, 115121 (2010)] is apt at 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.
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https://hal.inria.fr/hal-00749316
Contributor : Ismaila Dabo <>
Submitted on : Wednesday, November 7, 2012 - 11:40:30 AM
Last modification on : Monday, August 12, 2019 - 11:54:02 AM

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Ismaila Dabo, Andrea Ferretti, Cheol-Hwan Park, Nicolas Poilvert, Yanli Li, et al.. Donor and acceptor levels of organic photovoltaic compounds from first principles. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15, pp.685-695. ⟨10.1039/C2CP43491A⟩. ⟨hal-00749316⟩

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