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.

13 pages, 11 figures

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Cited by in corpus (14)

• The Importance of being consistent
• Koopmans-compliant functionals and their performance against reference molecular data
• Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations
• Koopmans-compliant spectral functionals for extended systems
• Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW
• Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation
• Length Dependence of Ionization Potentials of Trans-Acetylenes: Internally-Consistent DFT/GW Approach
• koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals
• Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)
• Screening in orbital-density-dependent functionals
• Incommensurate quantum-size oscillations in acene-based molecular wires - effects of quantum fluctuations
• Electronic structure of water from Koopmans-compliant functionals
• Many-body correlations and coupling in benzene-dithiol junctions
• Predicting electronic screening for fast Koopmans spectral functional calculations