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Journal Articles Physical Chemistry Chemical Physics Year : 2013

Donor and acceptor levels of organic photovoltaic compounds from first principles

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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.

Dates and versions

hal-00749316 , version 1 (07-11-2012)

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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, 2013, 15, pp.685-695. ⟨10.1039/C2CP43491A⟩. ⟨hal-00749316⟩
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