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Effect of chalcogen atoms on the electronic band gaps of donor-acceptor-donor type semiconducting polymers: a systematic DFT investigation

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Abstract

We systematically investigated and compared the electronic band gaps of 16 different donor-acceptor-donor type semiconducting polymer systems that included different chalcogen atoms in their donor and acceptor units. The five-membered heterocyclic rings furan, thiophene, selenophene, and tellurophene were considered as electron donor units, whereas benzochalcogenadiazole groups, i.e., benzoxadiazole, benzothiadiazole, benzoselenadiazole, and benzotelluradiazole, were used as electron acceptor units. Our findings from B3LYP/6-31G(d) and B3LYP/LANL2DZ calculations performed with and without the polarizable continuum model indicated that the size of the chalcogen atom used as a heteroatom in the donor units plays a more important role than the size of the chalcogen atom in the benzochalcogenadiazole acceptor unit does. On the other hand, our results also suggest that the best way to modify and narrow the electronic band gap is to use heavy chalcogen atoms in both donor and acceptor units.

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Acknowledgements

The authors acknowledge the Scientific and Technological Research Council of Turkey (TUBITAK) for providing financial support for this study under grant no. 117Z354. The authors also would like to thank Besim Baranoğlu of the Computational Science and Engineering Laboratory at Atilim University for providing computational resources.

Last but not least, Dr. Kayı would like to express his deepest gratitude to his “Doktorvater” Professor Timothy Clark for his endless support and inspiration. This paper is dedicated to Tim on the occasion of his 70th birthday.

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  1. Computational Chemical Engineering Laboratory, Chemical Engineering Department, Ankara University, Tandoğan, 06100, Ankara, Turkey

    Ozge Ozkilinc & Hakan Kayi

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  1. Ozge Ozkilinc
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Correspondence to Hakan Kayi.

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This paper belongs to the Topical Collection Tim Clark 70th Birthday Festschrift

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Ozkilinc, O., Kayi, H. Effect of chalcogen atoms on the electronic band gaps of donor-acceptor-donor type semiconducting polymers: a systematic DFT investigation. J Mol Model 25, 167 (2019). https://doi.org/10.1007/s00894-019-4043-2

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