Dresden 2017 – wissenschaftliches Programm
CPP 59.6: Vortrag
Donnerstag, 23. März 2017, 17:00–17:15, ZEU 222
DFT Study on the Intercalation of Fullerenes and AnE-PV Copolymers — •Wichard J. D. Beenken and Chuan-Ding Dong — Technische Universität Ilmenau, Institut für Physik, Germany
Using density functional theory calculations, we studied the order and disorder of poly(p-anthracene-ethynylene)-alt-poly(p-phenylene-vinylene) copolymers (An-E-PV) with two different substitution schemes for straight and branched side-chains [1,2] and their influence on the intercalation with C60. We found that the calculated ordered and intercalated structures are all in good agreement with the experimental XRD data for films made of ternary blends of these two copolymers with PCBM . The conclusions drawn from the calculated crystal structures and the corresponding electronic band structures explain the experimentally observed variations in photocurrent, photoluminescence  and electroluminescence yields with the concentration ratio of the two copolymers in the ternary blend with PCBM.
 C.-D. Dong, H. Hoppe, and W. J. D. Beenken, J. Phys. Chem. A 120, 3835 (2016);  C.-D. Dong and W. J. D. Beenken,J. Phys. Chem. B 2016, 120, 10854 (2016);  C. Kästner et al. J. Mater. Chem. A 1, 3961 (2013).