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Towards Predicting Power Conversion Efficiencies of Organic Solar Cells from Donor and Acceptor Molecule Structures

Abstract

In this study, we developed a multiscale simulation framework to estimate the power conversion efficiencies of bulk heterojunction organic solar cells only based on the molecular structures of donor and acceptor. We first put forward a way to estimate DOS(E) of HOMOs and LUMOs in organic thin films based on quantum calculations and verified the Gaussian-like DOS(E). Secondly, electronic couplings in these thin films were calculated. By adding PC71BM molecules, though donor-donor couplings are not altered significantly, the charge mobility is enhanced via additional donor-acceptor and acceptor-acceptor couplings. Thirdly, random walk simulations were performed to estimate charge carrier mobilities. Lastly, by implementing the calculated energy levels, mobilities and DOS of these investigated bulk heterojunction systems into the numerical models developed by us, we obtained the working curves and power conversion efficiencies, which are in general consistent with the experimental results. This study builds the bridge on the computational power conversion efficiency of organic solar cells by full atomistic simulations.

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Publication details

The article was accepted on 02 Jan 2018 and first published on 04 Jan 2018


Article type: Paper
DOI: 10.1039/C7TC05290A
Citation: J. Mater. Chem. C, 2018, Accepted Manuscript
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    Towards Predicting Power Conversion Efficiencies of Organic Solar Cells from Donor and Acceptor Molecule Structures

    Y. Zhou, G. Long, A. Li, A. Gray-Weale, Y. Chen and T. Yan, J. Mater. Chem. C, 2018, Accepted Manuscript , DOI: 10.1039/C7TC05290A

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