Publication date: 8th January 2019
Conjugated polymers consisting of donor (D) and acceptor (A) units have been extensively investigated in recent years due to their low band gap and high mobility in organic photovoltaics (OPVs) and organic field-effects transistors (OFETs). It is significant to elucidate the characters of charge carriers as well as structural aspects such as molecular orientation to understand and improve the properties of D-A polymers. We have carried out combined theoretical and experimental investigations of OFET materials using density functional theory (DFT) calculations and field-induced ESR (FI-ESR) measurements [1,2]. We demonstrated that such combined investigation provides useful microscopic information for thienoacene-based small molecules. In this presentation, we have extended our study to D-A polymers like diketopyrrolopyrrole-thiophene vinylene thiophene (DPP-TVT).
The have calculated spin-density profile and g-tensor for a radical cation in the oligomer model of DPP-TVT. The comparison between anisotropy in calculated g-tensor and experimental FI-ESR spectra suggests that the polymer is arranged with edge-on orientation at the interface of a FET device. We also discuss carrier dynamics between grains based on the further analysis of anisotropy. We will also show the results for other D-A polymers in the presentation.
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