Exploring structure–property landscape of non-fullerene acceptors for organic solar cells

We present a comprehensive analysis of the structure–property relationship in small molecule non-fullerene acceptors (NFAs) featuring an acceptor–donor–acceptor configuration employing state-of-the-art quantum chemical computational methods. Our focus lies in the strategic functionalization of halog...

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Bibliographic Details
Published in:The Journal of chemical physics 2024-04, Vol.160 (14)
Main Authors: Patel, Khantil, Khatua, Rudranarayan, Patrikar, Kalyani, Mondal, Anirban
Format: Article
Language:English
Subjects:
Charge transport
Design optimization
Excitons
Fullerenes
Molecular dynamics
Molecular structure
Photovoltaic cells
Quantum chemistry
Solar cells
Transport properties
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Summary:We present a comprehensive analysis of the structure–property relationship in small molecule non-fullerene acceptors (NFAs) featuring an acceptor–donor–acceptor configuration employing state-of-the-art quantum chemical computational methods. Our focus lies in the strategic functionalization of halogen groups at the terminal positions of NFAs as an effective means to mitigate non-radiative voltage losses and augment photovoltaic and photophysical properties relevant to organic solar cells. Through photophysical studies, we observe a bathochromic shift in the visible region for all halogen-functionalized NFAs, except type-2, compared to the unmodified compound. Most of these functionalized compounds exhibit exciton binding energies below 0.3 eV and ΔLUMO less than 0.3 eV, indicating their potential as promising candidates for organic solar cells. Selected candidate structures undergo an analysis of charge transport properties using the semi-classical Marcus theory based on hopping transport formalism. Molecular dynamics simulations followed by charge transport simulations reveal an ambipolar nature of charge transport in the investigated NFAs, with equivalent hole and electron mobilities compared to the parent compound. Our findings underscore the crucial role of end-group functionalization in enhancing the photovoltaic and photophysical characteristics of NFAs, ultimately improving the overall performance of organic solar cells. This study advances our understanding of the structure–property relationships in NFAs and provides valuable insights into the design and optimization of organic solar cell materials.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0191650