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Design and Synthesis of Two-Dimensional Covalent Organic Frameworks with Four-Arm Cores: Prediction of Remarkable Ambipolar Charge-Transport Properties

preprint
revised on 05.03.2019, 23:11 and posted on 06.03.2019, 15:50 by Simil Thomas, Hong Li, Raghunath R. Dasari, Austin Evans, William Dichtel, Seth R. Marder, Veaceslav Coropceanu, Jean-Luc Bredas

We have considered three two-dimensional (2D) π-conjugated polymer networks (i.e., covalent organic frameworks, COFs) materials based on pyrene, porphyrin, and zinc-porphyrin cores connected via diacetylenic linkers. Their electronic structures, investigated at the density functional theory global-hybrid level, are indicative of valence and conduction bands that have large widths, ranging between 1 and 2 eV. Using a molecular approach to derive the electronic couplings between adjacent core units and the electron-vibration couplings, the three π-conjugated 2D COFs are predicted to have ambipolar charge-transport characteristics with electron and hole mobilities in the range of 65-95 cm2V-1s-1. Such predicted values rank these 2D COFs among the highest-mobility organic semiconductors. In addition, we have synthesized the zinc-porphyrin based 2D COF and carried out structural characterization via powder X-ray diffraction and surface area analysis, which demonstrates the feasability of these electroactive networks.

History

Email Address of Submitting Author

hong.li@chemistry.gatech.edu

Institution

Georgia Institute of Technology

Country

USA

ORCID For Submitting Author

0000-0002-4513-3056

Declaration of Conflict of Interest

no conflict of interest

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