An Integrated Experimental-Theoretical Study of Structurally Related Poly-Thiophenes Used in Photovoltaic SystemsReport as inadecuate




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1

Department of Geological and Chemical Sciences, University of Modena and Reggio Emilia, Via G. Campi 183, Modena 41125, Italy

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Department of Physics, University of Modena and Reggio Emilia, Via G. Campi 213, Modena 41125, Italy

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Department of Chemistry, University of Florence, Via della Lastruccia 3, Sesto Fiorentino 50019, Italy

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Department of Physics, University of Bath, Claverton Down Bath BA2 7AY, UK

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Department of Engineering -Enzo Ferrari-, University of Modena and Reggio Emilia, Via Vivarelli 10, Modena 41125, Italy





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Academic Editors: Nicola Cioffi, Antonio Monopoli and Massimo Innocenti

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





Author: Davide Vanossi 1, Luigi Cigarini 2, Andrea Giaccherini 3, Enrico da Como 4 and Claudio Fontanesi 4,5,*

Source: http://mdpi.com/



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