Charge‐Transport Properties of F6TNAP‐Based Charge‐Transfer Cocrystals
Abstract
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Oct 09, 2019
- Source ID
- 10.1002/adfm.201904858
Entities
People
- Adam J. Matzger
- Ajith Ashokan
- Hamna F. Haneef
- Jean-Luc Brédas
- Marina S Fonari
- Oana D. Jurchescu
- Raghunath Dasari
- Ren A Wiscons
- Seth Marder
- Stephen Barlow
- Tatiana V Timofeeva
- Veaceslav Coropceanu
- Xu Wang
- Yadong Zhang
Organizations
- Army Research Office
- Georgia Tech
- Institute of Applied Physics
- National Science Foundation
- New Mexico Highlands University
- United States Army Research Laboratory
- University of Michigan
- Wake Forest University