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 SM ISO690:2012DASARI, Raghunath Reddy, WANG, Xu, WISCONS, Ren A., HANEEF, Hamna F., ASHOKAN, Ajith, ZHANG, Yadong, FONARI, Marina, BARLOW, Stephen V., KOROPCHANU, V., TIMOFEEVA, Tatiana, JURCHESCU, Oana D., BREDAS, J.-L., MATZGER, Adam Jay, MARDER, Seth R.. Charge-Transport Properties of F6TNAP-Based Charge-Transfer Cocrystals. In: Advanced Functional Materials, 2019, vol. 29, p. 0. ISSN 1616-301X. DOI: https://doi.org/10.1002/adfm.201904858 |
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  Advanced Functional Materials |
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| Volumul 29 / 2019 / ISSN 1616-301X | |
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| DOI:https://doi.org/10.1002/adfm.201904858 | |
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The crystal structures of the charge-transfer (CT) cocrystals formed by the π-electron acceptor 1,3,4,5,7,8-hexafluoro-11,11,12,12-tetracyanonaphtho-2,6-quinodimethane (F6TNAP) with the planar π-electron-donor molecules triphenylene (TP), benzo[b]benzo[4,5]thieno[2,3-d]thiophene (BTBT), benzo[1,2-b:4,5-b′]dithiophene (BDT), pyrene (PY), anthracene (ANT), and carbazole (CBZ) have been determined using single-crystal X-ray diffraction (SCXRD), along with those of two polymorphs of F6TNAP. All six cocrystals exhibit 1:1 donor/acceptor stoichiometry and adopt mixed-stacking motifs. Cocrystals based on BTBT and CBZ π-electron donor molecules exhibit brickwork packing, while the other four CT cocrystals show herringbone-type crystal packing. Infrared spectroscopy, molecular geometries determined by SCXRD, and electronic structure calculations indicate that the extent of ground-state CT in each cocrystal is small. Density functional theory calculations predict large conduction bandwidths and, consequently, low effective masses for electrons for all six CT cocrystals, while the TP-, BDT-, and PY-based cocrystals are also predicted to have large valence bandwidths and low effective masses for holes. Charge-carrier mobility values are obtained from space-charge limited current (SCLC) measurements and field-effect transistor measurements, with values exceeding 1 cm2 V−1 s1 being estimated from SCLC measurements for BTBT:F6TNAP and CBZ:F6TNAP cocrystals. |
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| Cuvinte-cheie bandwidth, Carrier mobility, density functional theory, electronic structure, Electrons, Field effect transistors, Ground state, infrared spectroscopy, Molecules, single crystals |
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