Charge-Transport Properties of F6TNAP-Based Charge-Transfer Cocrystals

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.

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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

Charge-Transport Properties of F₆TNAP-Based Charge-Transfer Cocrystals

DOI:https://doi.org/10.1002/adfm.201904858

Pag. 0-0

Dasari Raghunath Reddy¹, Wang Xu², Wiscons Ren A.³, Haneef Hamna F.⁴, Ashokan Ajith¹, Zhang Yadong¹, Fonari Marina⁵⁶, Barlow Stephen V.¹, Koropchanu V.¹, Timofeeva Tatiana⁵, Jurchescu Oana D.⁴, Bredas J.-L.¹, Matzger Adam Jay³, Marder Seth R.¹

¹ Georgia Institute of Technology,
² New Mexico Highlands University, Las Vegas,
³ University of Michigan,
⁴ Wake Forest University,
⁵ New Mexico Highlands University, Department of Chemistry, Las Vegas,
⁶ Institute of Applied Physics

Disponibil în IBN: 4 mai 2021

Rezumat

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.

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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<title xml:lang='en'>Charge-Transport Properties of F6TNAP-Based Charge-Transfer Cocrystals</title>
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<description xml:lang='en' descriptionType='Abstract'><p>The crystal structures of the charge-transfer (CT) cocrystals formed by the &pi;-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 &pi;-electron-donor molecules triphenylene (TP), benzo[b]benzo[4,5]thieno[2,3-d]thiophene (BTBT), benzo[1,2-b:4,5-b&prime;]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 &pi;-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>&nbsp;V<sup>&minus;1</sup>&nbsp;s<sup>1</sup>&nbsp;being estimated from SCLC measurements for BTBT:F<sub>6</sub>TNAP and CBZ:F<sub>6</sub>TNAP cocrystals.&nbsp;</p></description>
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