Issue 16, 2012
From the journal:

Physical Chemistry Chemical Physics

Theoretical and experimental study of low band gap polymers for organic solar cells†

A. Dkhissi,*abc   F. Ouhib,a   A. Chaalane,d   Roger C. Hiorns,a   C. Dagron-Lartigau,a   P. Iratçabal,a   J. Desbrieresa  and  C. Pouchana  

* Corresponding authors

a IPREM UMR CNRS 5254, Université de Pau et des Pays de l’Adour Helioparc, 2 avenue du Président Angot, 64053 Pau cedex 9, France

b LAAS-CNRS, 7 Avenue du Colonel Roche, 31077 Toulouse Cedex 01, France
E-mail: adkissi@laas.fr

c Laboratorium Voor Chemische Technologie, Ghent University, Krijgslaan 281 (S5), B-9000 Gent, Belgium

d Laboratoire des semiconducteurs, département de physique, faculté des sciences Université Badji Mokhtar-Annaba, B.P.12 Sidi-Amar, Annaba, Algeria

Abstract

A combined theoretical and experimental investigation of the electronic structure and optical properties of poly(3-hexylthiophene) (P3HT), poly[3-(4-octylphenyl)thiophene] (POPT) and poly[3-(4-octylphenoxy)thiophene] (POPOT) is reported. In comparison with P3HT, POPT and POPOT exhibit better stabilities and the presence of an oxygen atom and/or a phenyl ring in the side chains enhances conjugation. Quantum chemical calculations have been performed on oligomers of increasing chain length to establish the changes in the electronic and optical properties when going from P3HT to the new derivative POPOT. The knowledge of the structure of these polymers is of utmost importance in understanding their optical properties in different phases (solution and condensed phase). The calculations indicate that, in opposition to P3HT and POPT polymers where the introduction of alkyl chains and the pendant phenyl disturbs the planarity of the backbone of the conjugated segment, POPOT has a better degree of organization in both states: the conjugated chain remains planar even in the presence of the phenoxy groups. Finally, the exciton binding energy is evaluated for these polymers and allows us to conclude that the POPOT is a promising polymer for photovoltaic applications when compared to P3HT and POPT.

Graphical abstract: Theoretical and experimental study of low band gap polymers for organic solar cells

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Article information

DOI
https://doi.org/10.1039/C2CP40170C
Article type
Paper
Submitted
17 Jan 2012
Accepted
21 Feb 2012
First published
28 Feb 2012

Phys. Chem. Chem. Phys., 2012,14, 5613-5619

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Theoretical and experimental study of low band gap polymers for organic solar cells

A. Dkhissi, F. Ouhib, A. Chaalane, R. C. Hiorns, C. Dagron-Lartigau, P. Iratçabal, J. Desbrieres and C. Pouchan, Phys. Chem. Chem. Phys., 2012, 14, 5613 DOI: 10.1039/C2CP40170C

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