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Molecules 2016, 21(1), 110; doi:10.3390/molecules21010110

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

1
Department of Geological and Chemical Sciences, University of Modena and Reggio Emilia, Via G. Campi 183, Modena 41125, Italy
2
Department of Physics, University of Modena and Reggio Emilia, Via G. Campi 213, Modena 41125, Italy
3
Department of Chemistry, University of Florence, Via della Lastruccia 3, Sesto Fiorentino 50019, Italy
4
Department of Physics, University of Bath, Claverton Down Bath BA2 7AY, UK
5
Department of Engineering “Enzo Ferrari”, University of Modena and Reggio Emilia, Via Vivarelli 10, Modena 41125, Italy
*
Author to whom correspondence should be addressed.
Academic Editors: Nicola Cioffi, Antonio Monopoli and Massimo Innocenti
Received: 24 December 2015 / Revised: 12 January 2016 / Accepted: 14 January 2016 / Published: 19 January 2016
(This article belongs to the Special Issue Metal Nanocatalysts in Green Synthesis and Energy Applications)
View Full-Text   |   Download PDF [2054 KB, uploaded 20 January 2016]   |  

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. View Full-Text
Keywords: polythiophenes; band gap; DFT; HF; exciton polythiophenes; band gap; DFT; HF; exciton
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Vanossi, D.; Cigarini, L.; Giaccherini, A.; da Como, E.; Fontanesi, C. An Integrated Experimental/Theoretical Study of Structurally Related Poly-Thiophenes Used in Photovoltaic Systems. Molecules 2016, 21, 110.

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