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Effects of fluorination and thermal annealing on charge recombination processes in polymer bulk-heterojunction solar cells.

ABSTRACT: We investigate the effect of fluorination on the photovoltaic properties of an alternating conjugated polymer composed of 4,8-di-2-thienylbenzo[1,2-b:4,5-b']dithiophene (BDT) and 4,7-bis([2,2'-bithiophen]-5-yl)-benzo-2-1-3-thiadiazole (4TBT) units in bulk-heterojunction solar cells. The unsubstituted and fluorinated polymers afford very similar open-circuit voltages and fill factor values, but the fluorinated polymer performed better due to enhanced aggregation which provides a higher photocurrent. The photovoltaic performance of both materials improved upon thermal annealing at 150-200 °C as a result of a significantly increased fill factor and open-circuit voltage, counteracted by a slight loss in photocurrent. Detailed studies of the morphology, light intensity dependence, external quantum efficiency and electroluminescence allowed the exploration of the effects of fluorination and thermal annealing on the charge recombination and the nature of the donor-acceptor interfacial charge transfer states in these films.

SUBMITTER: Mas-Montoya M

PROVIDER: S-EPMC6333271 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature

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Effects of fluorination and thermal annealing on charge recombination processes in polymer bulk-heterojunction solar cells.

Más-Montoya Miriam M Li Junyu J Wienk Martijn M MM Meskers Stefan C J SCJ Janssen René A J RAJ

Journal of materials chemistry. A 20181002 40

We investigate the effect of fluorination on the photovoltaic properties of an alternating conjugated polymer composed of 4,8-di-2-thienylbenzo[1,2-<i>b</i>:4,5-<i>b</i>']dithiophene (BDT) and 4,7-bis([2,2'-bithiophen]-5-yl)-benzo-2-1-3-thiadiazole (4TBT) units in bulk-heterojunction solar cells. The unsubstituted and fluorinated polymers afford very similar open-circuit voltages and fill factor values, but the fluorinated polymer performed better due to enhanced aggregation which provides a hig ...[more]

PMID: 30713689

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Project description:Recent efforts and progress in polymer solar cell research have boosted the photovoltaic efficiency of the technology. This efficiency depends not only on the device architecture but also on the material properties. Thus, insight into the design of novel semiconductor materials is vital for the advancement of the field. This paper looks from a theoretical viewpoint into two of the factors for the design of semiconductor materials with applications to bulk heterojunction solar cells: the charge transfer exciton binding energy and the nanoscale arrangement of donor and acceptor molecules in blend systems. Being aware that the exciton dissociation of local excitons in charge transfer states initiates the charge generation process, the excited state properties of four oligomers (one donor-type: PEO-PPV; and three donor-acceptor-types: PTFB, PTB7, and PTB7-Th) and two fullerene derivatives ([60]PCBM and [70]PCBM), previously reported in the literature as having high electrical conductance, are studied. With such a study, the donor molecules, either of donor-type or donor-acceptor type, are screened as candidates for [60]PCBM- and/or [70]PCBM-based bulk heterojunctions. The charge transfer energy and charge transfer exciton binding energy of suitable donor:acceptor bulk heterojunctions, some of them not yet fabricated, are studied. Further, the charge transfer exciton binding energies of [60]PCBM- and [70]PCBM-based blends are compared. A combination of molecular dynamics simulations with calculations based on Kohn-Sham density functional theory (KS-DFT) and its time-dependent extension (KS-TDDFT) is used. An important feature of this work is that it incorporates the effect of the environment of the quantum chemical system in KS-DFT or KS-TDDFT calculations through a polarizable discrete reaction field (DRF). Our predictions in terms of the influence of the nanoscale arrangement of donor and acceptor molecules on the performance of organic solar cells indicate that bulk heterojunction morphologies for donor-acceptor-type oligomers lead to their lowest excited states having charge transfer character. Further, we find that in terms of favorable charge transfer exciton binding energy, the PTB7-Th:[70]PCBM blends outperform the other blends.

Dataset Information

Effects of fluorination and thermal annealing on charge recombination processes in polymer bulk-heterojunction solar cells.

Publications

Effects of fluorination and thermal annealing on charge recombination processes in polymer bulk-heterojunction solar cells.

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