Nanoscale spatial extent of photogenerated polarons in regioregular poly(3-octylthiophene)

Marumoto, Kazuhiro; Takeuchi, Norihiko; Kuroda, Shin–ichi

doi:10.1016/j.cplett.2003.10.090

Cited by 32 publications

(41 citation statements)

References 28 publications

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“…Further, a slightly more localization of spin density for side orientation is observed, thus confirming the more stability of this configuration in comparison with perpendicular orientation. These theoretical results are very interesting and again support qualitatively the experimental data on regioregular poly(3-octylthiophene) showing the spatial extend of the polaron [29].…”

Section: Structure Of Charged Thiophene Chain/p-tsa Interaction and Tsupporting

confidence: 85%

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Structural and electronic properties of doped oligothiophenes in the presence of p-toluenesulfonate acids

2015

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We investigate the geometric and electronic structure of singly oxidized oligothiophenes in the presence of the counterion named p-toluenesulfonate acid (p-TSA) by performing ab initio density functional theory calculations using Becke-Half-and-Half-Lee-Yang-and-Parr hybrid functional on chains of up to 12 thiophene rings. Different possibilities of positioning the counterion along the conjugated chain are studied. The calculations indicate that the side orientation is the most stable structure of pTh/pTSA complex. Further, the influence of the counterion on the charge distribution and structural geometry of charged oligothiophenes is also investigated. In the last part of the work, the solid-state packing effects are considered by studying the stacking of two conjugated chains in the presence of two counterions. Our results are consistent with several experimental observations on similar conjugated polymers

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Section: Structure Of Charged Thiophene Chain/p-tsa Interaction and Tsupporting

confidence: 85%

“…In the literature, few groups investigated the interactions between charged oligomer and counterion [28][29][30][31][32]. Different sizes of the oligomers and simple counterions as Cl 3 or PF 6 are studied.…”

Section: Comparison Between Different Counterionsmentioning

confidence: 99%

Structural and electronic properties of doped oligothiophenes in the presence of p-toluenesulfonate acids

2015

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“…According to a recent study of the composites of RR-P3AT and C 60 (RR-P3AT/C 60 composite) using lightinduced ESR (LESR) and light-induced ENDOR (LEND-OR), polarons in RR-P3AT are delocalized over about 10 thiophene rings. 30) We have performed LESR measurements on the composite of RRa-P3AT and C 60 (RRa-P3AT/C 60 composite) and have confirmed that the ESR linewidth in RRa-P3AT/C 60 composite, $4:3 AE 0:2 G, is wider than that of RR-P3AT/C 60 composite, $3:1 AE 0:2 G. The linewidth in a thiophene-based conjugated polymer is roughly proportional to 1= ffiffiffiffi N p , where N is the number of thiophene rings. 17) Thus, polarons in RRa-P3AT are considered to be delocalized around five thiophene rings.…”

Section: Discussionmentioning

confidence: 97%

“…17,30) The change in the temperature dependence of the electrical conductivity is considered to be dependent on the spatial extent of polarons. When the spatial extent of the polaron is large, the VRH of polaron along the polymer chain is easier and the interchain-hopping rate via dopants also increases.…”

Section: Discussionmentioning

confidence: 99%

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Electrical Conduction of Regioregular and Regiorandom Poly(3-hexylthiophene) Doped with Iodine

et al. 2005

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The electrical conduction of regioregular poly(3-hexylthiophene) (RR-P3HT) and regiorandom poly(3-hexylthiophene) (RRa-P3HT) doped with iodine is studied as a function of doping level. The electrical conductivity shows the thermally-activated behavior at low doping levels below 10% for RR-P3HT and 18% for RRa-P3HT. At high doping levels higher than 10% for RR-P3HT and 20% for RRa-P3HT, the electrical conductivity shows the three-dimensional variable-range hopping. The change in the conduction mechanism is explained qualitatively in terms of the growth of the density of states at the Fermi level and the dimensional crossover of the conduction path. The difference in the doping levels where the change occurs in RR-P3HT and RRa-P3HT is understood in terms of the carrier localization length, that is, the spatial extent of polaronic excitations in these polymers.

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Charge Transfer Processes in OPV Materials as Revealed by EPR Spectroscopy

Niklas

Poluektov

2017

Advanced Energy Materials

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Understanding charge separation and charge transport at a molecular level is crucial for improving the efficiency of organic photovoltaic (OPV) cells. Under illumination of Bulk Heterojunction (BHJ) blends of polymers and fullerenes, various paramagnetic species are formed including polymer and fullerene radicals, radical pairs, and photoexcited triplet states. Light-induced Electron Paramagnetic Resonance (EPR) spectroscopy is ideally suited to study these states in BHJ due to its selectivity in probing the paramagnetic intermediates. Advanced techniques like pulsed EPR and ENDOR spectroscopy allow the determination of hyperfine coupling tensors, while high-frequency EPR allows the EPR signals of the individual species to be resolved and their g-tensors to be determined. The magnetic resonance parameters of the various polymer donors reveal details about the delocalization of the positive polaron which is important for the efficient charge separation in BHJ systems. Time-resolved EPR can contribute to the study of the dynamics of charge separation, charge transfer and recombination in BHJ by probing the unique spectral signatures of charge transfer and triplet states. EPR also has the potential to allow characterization of intermediates and products of BHJ degradation.

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Nanoscale spatial extent of photogenerated polarons in regioregular poly(3-octylthiophene)

Cited by 32 publications

References 28 publications

Structural and electronic properties of doped oligothiophenes in the presence of p-toluenesulfonate acids

Structural and electronic properties of doped oligothiophenes in the presence of p-toluenesulfonate acids

Electrical Conduction of Regioregular and Regiorandom Poly(3-hexylthiophene) Doped with Iodine

Charge Transfer Processes in OPV Materials as Revealed by EPR Spectroscopy

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