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Open AccessArticle

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

Department of Geological and Chemical Sciences, University of Modena and Reggio Emilia, Via G. Campi 183, Modena 41125, Italy
Department of Physics, University of Modena and Reggio Emilia, Via G. Campi 213, Modena 41125, Italy
Department of Chemistry, University of Florence, Via della Lastruccia 3, Sesto Fiorentino 50019, Italy
Department of Physics, University of Bath, Claverton Down Bath BA2 7AY, UK
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
Molecules 2016, 21(1), 110;
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)
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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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