Abstract
We considered a database of tens of thousands of known organic semiconductors and identified those compounds with computed electronic properties (orbital energies, excited state energies, and oscillator strengths) that would make them suitable as nonfullerene electron acceptors in organic solar cells. The range of parameters for the desirable acceptors is determined from a set of experimentally characterized high-efficiency nonfullerene acceptors. This search leads to ∼30 lead compounds never considered before for organic photovoltaic applications. We then proceed to modify these compounds to bring their computed solubility in line with that of the best small-molecule nonfullerene acceptors. A further refinement of the search can be based on additional properties like the reorganization energy for chemical reduction. This simple strategy, which relies on a few easily computable parameters and can be expanded to a larger set of molecules, enables the identification of completely new chemical families to be explored experimentally.
Highlights
We considered a database of tens of thousands of known organic semiconductors and identified those compounds with computed electronic properties that would make them suitable as nonfullerene electron acceptors in organic solar cells
Some of us proposed on the basis of physical arguments[10] and later verified on a diverse set of acceptors[11] that a small energy gap between the lowest unoccupied molecular orbital (LUMO) and LUMO+1 (
To enable the identification of novel molecules from a large set, we consider computed properties so that a molecule proposed as an acceptor for organic photovoltaic (OPV) has electronic properties within the same range found for known efficient electron acceptors
Summary
We considered a database of tens of thousands of known organic semiconductors and identified those compounds with computed electronic properties (orbital energies, excited state energies, and oscillator strengths) that would make them suitable as nonfullerene electron acceptors in organic solar cells. To enable the identification of novel molecules from a large set, we consider computed properties so that a molecule proposed as an acceptor for OPV has electronic properties within the same range found for known efficient electron acceptors.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
