Computational Identification of Novel Families of Nonfullerene Acceptors by Modification of Known Compounds

Zhao, Zhi-Wen, Omar, Omer H ORCID: 0000-0002-5073-4999, Padula, Daniele, Geng, Yun and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2021) Computational Identification of Novel Families of Nonfullerene Acceptors by Modification of Known Compounds JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12 (20). pp. 5009-5015. ISSN 1948-7185, 1948-7185

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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 μ30 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.

Item Type:	Article
Uncontrolled Keywords:	3403 Macromolecular and Materials Chemistry, 34 Chemical Sciences, 7 Affordable and Clean Energy
Divisions:	Faculty of Science & Engineering > School of Physical Sciences
Depositing User:	Symplectic Admin
Date Deposited:	04 Jun 2021 14:34
Last Modified:	16 Jun 2026 09:19
DOI:	10.1021/acs.jpclett.1c01010
Open Access URL:	https://doi.org/10.1021/acs.jpclett.1c01010
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3125030
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