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 (Je,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.

An Integrated Experimental/Theoretical Study of Structurally Related Poly-Thiophenes Used in Photovoltaic Systems / Vanossi, Davide; Cigarini, Luigi; Giaccherini, Andrea; da Como, Enrico; Fontanesi, Claudio. - In: MOLECULES. - ISSN 1420-3049. - STAMPA. - 21:1(2016), pp. 110-120. [10.3390/molecules21010110]

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

VANOSSI, Davide;CIGARINI, LUIGI;FONTANESI, Claudio
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 (Je,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.
2016
21
1
110
120
An Integrated Experimental/Theoretical Study of Structurally Related Poly-Thiophenes Used in Photovoltaic Systems / Vanossi, Davide; Cigarini, Luigi; Giaccherini, Andrea; da Como, Enrico; Fontanesi, Claudio. - In: MOLECULES. - ISSN 1420-3049. - STAMPA. - 21:1(2016), pp. 110-120. [10.3390/molecules21010110]
Vanossi, Davide; Cigarini, Luigi; Giaccherini, Andrea; da Como, Enrico; Fontanesi, Claudio
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1111430
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