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![]() DASARI, 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 | |
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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<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc='http://purl.org/dc/elements/1.1/' xmlns:oai_dc='http://www.openarchives.org/OAI/2.0/oai_dc/' xmlns:xsi='http://www.w3.org/2001/XMLSchema-instance' xsi:schemaLocation='http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd'> <dc:creator>Dasari, R.</dc:creator> <dc:creator>Wang, X.</dc:creator> <dc:creator>Wiscons, R.</dc:creator> <dc:creator>Haneef, H.</dc:creator> <dc:creator>Ashokan, A.</dc:creator> <dc:creator>Zhang, Y.</dc:creator> <dc:creator>Fonari, M.S.</dc:creator> <dc:creator>Barlow, S.</dc:creator> <dc:creator>Coropceanu, V.</dc:creator> <dc:creator>Timofeeva, T.V.</dc:creator> <dc:creator>Jurchescu, O.</dc:creator> <dc:creator>Bredas, J.</dc:creator> <dc:creator>Matzger, A.</dc:creator> <dc:creator>Marder, S.</dc:creator> <dc:date>2019-12-01</dc:date> <dc:description xml:lang='en'><p>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 (F<sub>6</sub>TNAP) 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 F<sub>6</sub>TNAP. 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 cm<sup>2</sup> V<sup>−1</sup> s<sup>1</sup> being estimated from SCLC measurements for BTBT:F<sub>6</sub>TNAP and CBZ:F<sub>6</sub>TNAP cocrystals. </p></dc:description> <dc:identifier>10.1002/adfm.201904858</dc:identifier> <dc:source>Advanced Functional Materials () 0-0</dc:source> <dc:subject>bandwidth</dc:subject> <dc:subject>Carrier mobility</dc:subject> <dc:subject>density functional theory</dc:subject> <dc:subject>electronic structure</dc:subject> <dc:subject>Electrons</dc:subject> <dc:subject>Field effect transistors</dc:subject> <dc:subject>Ground state</dc:subject> <dc:subject>infrared spectroscopy</dc:subject> <dc:subject>Molecules</dc:subject> <dc:subject>single crystals</dc:subject> <dc:title>Charge-Transport Properties of F6TNAP-Based Charge-Transfer Cocrystals</dc:title> <dc:type>info:eu-repo/semantics/article</dc:type> </oai_dc:dc>