Microcrystal Electron Diffraction for Molecular Design of Functional Non-Fullerene Acceptor Structures
- Steve HalabySteve HalabyHoward Hughes Medical Institute, David Geffen School of Medicine, Departments of Biological Chemistry and Physiology, University of California, Los Angeles, California 90095, United StatesMore by Steve Halaby
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- Michael W. MartynowyczMichael W. MartynowyczHoward Hughes Medical Institute, David Geffen School of Medicine, Departments of Biological Chemistry and Physiology, University of California, Los Angeles, California 90095, United StatesMore by Michael W. Martynowycz
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- Ziyue ZhuZiyue ZhuCenter for Polymers and Organic Solids, Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106, United StatesMore by Ziyue Zhu
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- Sergei TretiakSergei TretiakPhysics and Chemistry of Materials, Theoretical Division and Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United StatesSkolkovo Institute of Science and Technology, 143026 Moscow, RussiaMore by Sergei Tretiak
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- Andriy Zhugayevych*Andriy Zhugayevych*Email: [email protected]Skolkovo Institute of Science and Technology, 143026 Moscow, RussiaMore by Andriy Zhugayevych
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- Tamir Gonen*Tamir Gonen*Email: [email protected]Howard Hughes Medical Institute, David Geffen School of Medicine, Departments of Biological Chemistry and Physiology, University of California, Los Angeles, California 90095, United StatesMore by Tamir Gonen
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- Martin Seifrid*Martin Seifrid*Email: [email protected]Center for Polymers and Organic Solids, Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106, United StatesMore by Martin Seifrid
Abstract
Understanding the relationship between molecular structure and solid-state arrangement informs about the design of new organic semiconductor (OSC) materials with improved optoelectronic properties. However, determining their atomic structure remains challenging. Here, we report the lattice organization of two non-fullerene acceptors (NFAs) determined using microcrystal electron diffraction (MicroED) from crystals not tractable by X-ray crystallography. The MicroED structure of o-IDTBR was determined from a powder without crystallization, and a new polymorph of ITIC-Th is identified with the most distorted backbone of any NFA. Electronic structure calculations elucidate the relationships between molecular structures, lattice arrangements, and charge-transport properties for a number of NFA lattices. The high dimensionality of the connectivity of the 3D wire mesh topology is the best for robust charge transport within NFA crystals. However, some examples suffer from uneven electronic coupling. MicroED combined with advanced electronic structure modeling is a powerful new approach for structure determination, exploring polymorphism and guiding the design of new OSCs and NFAs.
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