Graphene-based acceptor molecules for organic photovoltaic cells: a predictive study identifying high modularity and morphological stability

D. Bégué; E. Guille; S. Metz; M. A. Arnaud; H. Santos Silva; M. Seck; P. Fayon; C. Dagron-Lartigau; P. Iratcabal; R. C. Hiorns

doi:10.1039/C5RA25531G

Graphene-based acceptor molecules for organic photovoltaic cells: a predictive study identifying high modularity and morphological stability†

D. Bégué,*^a E. Guille,^a S. Metz,^b M. A. Arnaud,^a H. Santos Silva,^a M. Seck,^c P. Fayon,^d C. Dagron-Lartigau,^c P. Iratcabal^c and R. C. Hiorns*^e

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* Corresponding authors

^a Université de Pau et des Pays de l'Adour (UPPA), IPREM (ECP, CNRS-UMR 5254), 2 Avenue Président Angot, 64053 Pau, France
E-mail: didier.begue@univ-pau.fr

^b Scientific Computing Department, STFC Daresbury Laboratory, Daresbury, Warrington, UK

^c UPPA, IPREM (EPCP, CNRS-UMR 5254), 64053 Pau, France

^d Department of Chemistry, Lancaster University, Lancaster, UK

^e CNRS, IPREM (EPCP, CNRS-UMR 5254), 64053 Pau, France
E-mail: roger.hiorns@univ-pau.fr

Abstract

Ideal donor:acceptor pairs are required to improve organic photovoltaic lifetimes and efficiencies. Here an idealized donor:acceptor for organic solar cells is predicted. Circular and triangular graphene-based hexabenzocoronenes are shown, in conjunction with the energetically well-placed poly(3-oxypentylthiophene), to provide requisite HOMO/LUMO levels for efficient charge transfer through columnar structures and hole/electron extraction. Circular hexabenzocoronenes are furthermore adaptable to energy-level modulation by targeted substitutions.

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Graphene-based acceptor molecules for organic photovoltaic cells: a predictive study identifying high modularity and morphological stability†

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Graphene-based acceptor molecules for organic photovoltaic cells: a predictive study identifying high modularity and morphological stability

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