Donor and acceptor levels of organic photovoltaic compounds from first principles

Ismaila Dabo 1, 2 Andrea Ferretti 3 Cheol-Hwan Park 4, 5 Nicolas Poilvert 6 Yanli Li 7 Matteo Cococcioni 8 Nicola Marzari 4
1 CERMICS - Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique
2 MICMAC - Methods and engineering of multiscale computing from atom to continuum
Inria Paris-Rocquencourt, ENPC - École des Ponts ParisTech
3 Centro S3
4 Theory and Simulation of Materials
5 Department of Physics and Astronomy [Seoul]
6 Rowland Institute
7 Xiamen University
8 CEMS - Department of Chemical Engineering and Materials Science
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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Article dans une revue
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15, pp.685-695. 〈10.1039/C2CP43491A〉
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https://hal.inria.fr/hal-00749316
Contributeur : Ismaila Dabo <>
Soumis le : mercredi 7 novembre 2012 - 11:40:30
Dernière modification le : vendredi 15 juin 2018 - 20:36:01

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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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