DOI: 10.1063/1.1817873. The electronic states of polyfluorene copolymers with alternating donor-acceptor units

The electronic states of polyfluorene copolymers with alternating donor-acceptor units

10.1063/1.1817873

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We calculate the electronic states of the low bandgap polyfluorene-based copolymer DiO-PFDTBT, which consists of alternating 9,9-dioctyl-9H-fluorene and 4,7-di-thiophen-2-ylbenzo[1,2,5]thiadiazole (TBT) units, and compare with the steady-state absorption, emission, and excitation spectrum. Using the semiempirical quantum-chemical (ZINDO) method we can assign the characteristic bands of the “camel-back” absorption spectrum to one charge transfer state at lower energy localized on the TBT unit, and one delocalized excitonic state at higher energy corresponding to the π-conjugated electron system. Additional “dark” charge transfer states in the gap between these bands have been revealed. Calculations are also made on the red light emitting polyfluorene-based copolymer poly(fluorene-co-benzothiadiazole) (F8BT), which contains benzo[1,2,5]thiadiazole instead of TBT. The nature of the electronic states in F8BT and DiO-PFDTBT are found to be qualitatively the same.

Bibliography

Jespersen, K. G., Beenken, W. J. D., Zaushitsyn, Y., Yartsev, A., Andersson, M., Pullerits, T., & SundstrÃ¶m, V. (2004). The electronic states of polyfluorene copolymers with alternating donor-acceptor units. The Journal of Chemical Physics, 121(24), 12613â12617.

Authors 7

Kim G. Jespersen (first)
Wichard J. D. Beenken (additional)
Yuri Zaushitsyn (additional)
Arkady Yartsev (additional)
Mats Andersson (additional)
Tõnu Pullerits (additional)
Villy Sundström (additional)

References 15 Referenced 264

10.1126/science.270.5243.1789 / Science (1995)
10.1038/376498a0 / Nature (London) (1995)
10.1021/jp003407z / J. Phys. Chem. B (2001)
10.1063/1.1345834 / Appl. Phys. Lett. (2001)
10.1002/1616-3028(200108)11:4<255::AID-ADFM255>3.0.CO;2-I / Adv. Funct. Mater. (2001)
10.1002/adma.200304150 / Adv. Mater. (Weinheim, Ger.) (2003)
10.1002/pola.1993.080311006 / J. Polym. Sci. A (1993)
10.1021/cm950467m / Chem. Mater. (1996)
10.1103/PhysRevB.63.165213 / Phys. Rev. B (2001)
{'key': '2024020523464961700_r10', 'first-page': '137', 'volume': '135', 'year': '2003', 'journal-title': 'Synth. Met.'} / Synth. Met. (2003)
{'key': '2024020523464961700_r11', 'first-page': '2490', 'volume': '120', 'year': '2003', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (2003)
10.1021/jp037332l / J. Phys. Chem. B (2004)
10.1063/1.1561054 / J. Chem. Phys. (2003)
{'key': '2024020523464961700_r14', 'first-page': '7880', 'volume': '95', 'year': '1991', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1991)
10.1038/31901 / Nature (London) (1998)

Dates

Type	When
Created	20 years, 8 months ago (Dec. 15, 2004, 8:48 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 7:21 p.m.)
Indexed	1 day, 23 hours ago (Aug. 29, 2025, 6:04 a.m.)
Issued	20 years, 8 months ago (Dec. 22, 2004)
Published	20 years, 8 months ago (Dec. 22, 2004)
Published Print	20 years, 8 months ago (Dec. 22, 2004)

Funders 0

None

BibTeX

@article{Jespersen_2004, title={The electronic states of polyfluorene copolymers with alternating donor-acceptor units}, volume={121}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1817873}, DOI={10.1063/1.1817873}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jespersen, Kim G. and Beenken, Wichard J. D. and Zaushitsyn, Yuri and Yartsev, Arkady and Andersson, Mats and Pullerits, Tõnu and Sundström, Villy}, year={2004}, month=dec, pages={12613–12617} }

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