Design and screening of B–N functionalized non-fullerene acceptors for organic solar cells <i>via</i> multiscale computation

Khatua, Rudranarayan; Mondal, Anirban

doi:10.1039/d3ma00460k

Cited by 2 publications

(1 citation statement)

References 80 publications

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“…The exciton binding energy ( E b ) of an NFA defines the energy required to separate the coulombically bound electron and hole pair and is computed using eqn (10): 52 E b = | E HOMO–LUMO | − E OP where E OP is the excitation energy (S 0 → S 1 ) of the acceptor complex. The ionization potential (IP) and electron affinity (EA) were estimated as follows: IP = E C c − E N n and EA = E N n − E A a , where the subscript depicts the charge state (neutral, cation, or anion) and the superscript depicts the geometry of the optimized structure.…”

Section: Methodsmentioning

confidence: 99%

Unveiling symmetry: a comparative analysis of asymmetric and symmetric non-fullerene acceptors in organic solar cells

Khatua,

Mondal

2024

J. Mater. Chem. C

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Section: Methodsmentioning

confidence: 99%

Unveiling symmetry: a comparative analysis of asymmetric and symmetric non-fullerene acceptors in organic solar cells

Khatua,

Mondal

2024

J. Mater. Chem. C

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

Patel,

Khatua,

Patrikar

et al. 2024

The Journal of Chemical Physics

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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.

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Design and screening of B–N functionalized non-fullerene acceptors for organic solar cells via multiscale computation

Abstract: The molecular engineering of small molecule non-fullerene acceptors (NFAs) is central to enhancing organic solar cell (OSC) performance. One of the effective strategies is the chemical tailoring of the ladder-type...

Cited by 2 publications

References 80 publications

Unveiling symmetry: a comparative analysis of asymmetric and symmetric non-fullerene acceptors in organic solar cells

Unveiling symmetry: a comparative analysis of asymmetric and symmetric non-fullerene acceptors in organic solar cells

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

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