Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 2, Pages 685-695Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp43491a
Keywords
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Funding
- French National Research Agency [ANR 12-BS04-0001]
- Italian MIUR [FIRB-RBFR08FOAL_001]
- NSF EAR [0810272]
- NSF CAREER award [DMR 1151738]
- Agence Nationale de la Recherche (ANR) [ANR-12-BS04-0001] Funding Source: Agence Nationale de la Recherche (ANR)
- Division Of Earth Sciences
- Directorate For Geosciences [0810272] Funding Source: National Science Foundation
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1151738] Funding Source: National Science Foundation
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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.
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