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

Raghunath R. Dasari, Xu Wang, Ren A. Wiscons, Hamna F. Haneef, Ajith Ashokan, Yadong Zhang, Marina S. Fonari, Stephen Barlow, Veaceslav Coropceanu, Tatiana V. Timofeeva, Oana D. Jurchescu, Jean Luc Brédas, Adam J. Matzger, Seth R. Marder

Research output: Contribution to journalArticlepeer-review

35 Scopus citations


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.

Original languageEnglish (US)
Article number1904858
JournalAdvanced Functional Materials
Issue number49
StatePublished - Dec 1 2019
Externally publishedYes


  • charge transport
  • crystal packing
  • donor–acceptor cocrystals
  • electronic couplings
  • mobility values

ASJC Scopus subject areas

  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics


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