Influence of acceptor on charge mobility in stacked .pi.-conjugated polymers

0482877 - ÚMCH 2019 RIV NL eng J - Journal Article
Sun, S.-J. - Menšík, Miroslav - Toman, Petr - Gagliardi, A. - Král, Karel
Influence of acceptor on charge mobility in stacked .pi.-conjugated polymers.
Chemical Physics. Roč. 501, 14 February (2018), s. 8-14. ISSN 0301-0104. E-ISSN 1873-4421
R&D Projects: GA MŠMT(CZ) LTC17029; GA ČR(CZ) GA15-05095S
EU Projects: European Commission(XE) MPNS COST Action MP1406
Institutional support: RVO:61389013 ; RVO:68378271
Keywords : hole mobility * conductive polymers * P3HT
OECD category: Condensed matter physics (including formerly solid state physics, supercond.); Condensed matter physics (including formerly solid state physics, supercond.) (FZU-D)
Impact factor: 1.822, year: 2018

We present a quantum molecular model to calculate mobility of .pi.-stacked P3HT polymer layers with electron acceptor dopants coupled next to side groups in random position with respect to the linear chain. The hole density, the acceptor LUMO energy and the hybridization transfer integral between the acceptor and polymer were found to be very critical factors to the final hole mobility. For a dopant LUMO energy close and high above the top of the polymer valence band we have found a significant mobility increase with the hole concentration and with the dopant LUMO energy approaching the top of the polymer valence band. Higher mobility was achieved for small values of hybridization transfer integral between polymer and the acceptor, corresponding to the case of weakly bound acceptor. Strong couplings between the polymer and the acceptor with Coulomb repulsion interactions induced from the electron localizations was found to suppress the hole mobility.
Permanent Link: http://hdl.handle.net/11104/0282249