期刊
ADVANCED FUNCTIONAL MATERIALS
卷 29, 期 49, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adfm.201904858
关键词
charge transport; crystal packing; donor-acceptor cocrystals; electronic couplings; mobility values
类别
资金
- U.S. Army Research Laboratory
- U.S. Army Research Office [W911NF-13-1-0387]
- National Science Foundation [DMR-1627925, DMR-1708147, DMR-1523611]
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(6)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 ']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(6)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(2) V-1 s(1) being estimated from SCLC measurements for BTBT:F(6)TNAP and CBZ:F(6)TNAP cocrystals.
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