DOI: 10.1063/1.451741. Towards organic polymers with very small intrinsic band gaps. I. Electronic structure of polyisothianaphthene and derivatives

Towards organic polymers with very small intrinsic band gaps. I. Electronic structure of polyisothianaphthene and derivatives

10.1063/1.451741

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We present valence effective Hamiltonian (VEH) band-structure calculations on polyisothianaphthene and some of its simple derivatives. Our goal is to rationalize the lowering of the band gap by about 1 eV which is experimentally observed in polyisothianaphthene (Eg=∼1 eV) relative to the parent polymer, polythiophene (Eg=∼2 eV). We show that the smaller band gap found in polyisothianaphthene can be understood on the basis of a relationship which can be established between the band gap energy and the importance of the effective quinoid contributions to the electronic structure. Our theoretical results also indicate that simple dimethyl, dimethoxy, or dicyano substitutions are not expected to affect the size of the band gap in any significant way.

Bibliography

BrÃ©das, J. L., Heeger, A. J., & Wudl, F. (1986). Towards organic polymers with very small intrinsic band gaps. I. Electronic structure of polyisothianaphthene and derivatives. The Journal of Chemical Physics, 85(8), 4673â4678.

Authors 3

J. L. Brédas (first)
A. J. Heeger (additional)
F. Wudl (additional)

References 32 Referenced 238

{'key': '2024021003510719400_r1'}
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{'key': '2024021003510719400_r3', 'volume': '117, 118', 'year': '1985', 'journal-title': 'Mol. Cryst. Liq. Cryst.'} / Mol. Cryst. Liq. Cryst. (1985)
10.1002/pol.1983.130210612 / J. Polym. Sci. Polym. Lett. Ed. (1983)
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:08 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 12:09 a.m.)
Indexed	21 minutes ago (Aug. 26, 2025, 9:39 p.m.)
Issued	38 years, 10 months ago (Oct. 15, 1986)
Published	38 years, 10 months ago (Oct. 15, 1986)
Published Print	38 years, 10 months ago (Oct. 15, 1986)

Funders 0

None

BibTeX

@article{Br_das_1986, title={Towards organic polymers with very small intrinsic band gaps. I. Electronic structure of polyisothianaphthene and derivatives}, volume={85}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.451741}, DOI={10.1063/1.451741}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Brédas, J. L. and Heeger, A. J. and Wudl, F.}, year={1986}, month=oct, pages={4673–4678} }

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