An Integrated Experimental/Theoretical Study of Structurally Related Poly-Thiophenes Used in Photovoltaic Systems

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Davide VanossiClaudio Fontanesi

Abstract

In this work, a series of eight thiophene-based polymers (exploited as "donors" in bulk heterojunction photovoltaics cells), whose structures were designed to be suitably tuned with the electronic characteristics of the [6,6]-Phenyl C61 butyric acid methyl ester (PCBM), is considered,. The electronic properties of the mono-, di-, trimeric oligomers are reckoned (at the Hartree-Fock and DFT level of the theory) and compared to experimental spectroscopic and electrochemical results. Indeed, electrochemical and spectroscopic results show a systematic difference whose physical nature is assessed and related to the exciton (electron-hole) binding energy ( J e , h ). The critical comparison of the experimental and theoretical band gaps, i.e., the HOMO-LUMO energy difference, suggests that electrochemical and DFT values are the most suited to being used in the design of a polythiophene-based p-n junction for photovoltaics.

References

Jul 6, 2012·Chemical Society Reviews·Matteo AmeliaAlberto Credi
Aug 28, 2013·Proceedings of the National Academy of Sciences of the United States of America·Debabrata MishraClaudio Fontanesi
Jan 27, 2015·Advanced Materials·Prakash Chandra MondalRon Naaman
Mar 3, 2015·Langmuir : the ACS Journal of Surfaces and Colloids·Claudio FontanesiRon Naaman
Mar 11, 2015·Nature Communications·Daniele Di NuzzoEnrico Da Como
Oct 30, 2015·Proceedings of the National Academy of Sciences of the United States of America·Jeff RawsonMichael J Therien

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Citations

May 5, 2017·Physical Chemistry Chemical Physics : PCCP·Tomomi Shimazaki, Takahito Nakajima
May 10, 2017·Journal of Chemical Information and Modeling·Maho Nakata, Tomomi Shimazaki
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Tomomi Shimazaki, Takahito Nakajima
Jul 17, 2020·Chemical Communications : Chem Comm·Tao TangJianwei Xu

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