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Regioisomer effects of [70]fullerene mono-adduct acceptors in bulk heterojunction polymer solar cells.

ABSTRACT: Despite numerous organic semiconductors being developed during the past decade, C₇₀ derivatives are predominantly used as electron acceptors in efficient polymer solar cells (PSCs). However, as-prepared C₇₀ mono-adducts intrinsically comprise regioisomers that would mask individual device performances depending on the substituent position on C₇₀. Herein, we separate the regioisomers of C₇₀ mono-adducts for PSC applications for the first time. Systematic investigations of the substituent position effect using a novel symmetric C₇₀ mono-adduct ([70]NCMA) and a prevalent, high-performance one ([70]PCBM) reveals that we can control the structures of the blend films with conjugated polymers and thereby improve the PSC performances by regioisomer separation. Our approach demonstrates the significance of exploring the best-matching regioisomer of C₇₀ mono-adducts with high-performance conjugated polymers, which would achieve a remarkable progress in PSC devices.

SUBMITTER: Umeyama T

PROVIDER: S-EPMC5308288 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature

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Regioisomer effects of [70]fullerene mono-adduct acceptors in bulk heterojunction polymer solar cells.

Umeyama Tomokazu T Miyata Tetsushi T Jakowetz Andreas C AC Shibata Sho S Kurotobi Kei K Higashino Tomohiro T Koganezawa Tomoyuki T Tsujimoto Masahiko M Gélinas Simon S Matsuda Wakana W Seki Shu S Friend Richard H RH Imahori Hiroshi H

Chemical science 20160819 1

Despite numerous organic semiconductors being developed during the past decade, C70 derivatives are predominantly used as electron acceptors in efficient polymer solar cells (PSCs). However, as-prepared C70 mono-adducts intrinsically comprise regioisomers that would mask individual device performances depending on the substituent position on C70. Herein, we separate the regioisomers of C70 mono-adducts for PSC applications for the first time. Systemati ...[more]

PMID: 28451164

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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

Regioisomer effects of [70]fullerene mono-adduct acceptors in bulk heterojunction polymer solar cells.

Publications

Regioisomer effects of [70]fullerene mono-adduct acceptors in bulk heterojunction polymer solar cells.

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