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Meta-analysis: the molecular organization of non-fullerene acceptors

Meta-analysis: the molecular organization of non-fullerene acceptors
Meta-analysis: the molecular organization of non-fullerene acceptors
The rapid development of Non-Fullerene Acceptors (NFAs) for organic solar cells has recently pushed the Power Conversion Efficiencies (PCE) over the 15% threshold, surpassing fullerene-based state-of-the-art devices. However, for the commercialization of large-scale photovoltaic modules, thick active layers films (150–300 nm) with high PCE and fill factors are required. The realization of materials with higher charge mobilities is fundamental for the roll-to-roll printing industry, and therefore understanding the factors that limit charge transport properties of NFAs becomes crucial for commercialization. The study of the molecular packing and arrangement of NFAs in the solid-state provides direct insight to the propensity of the pristine materials to crystallize and contribute efficiently to the charge transport. In this work we combine experimental techniques and molecular modelling, with the aim of analyzing the way in which NFAs interact in the solid-state and the key components of their structures for building efficient percolation pathways for charge transport. To this end, several new molecules were synthesized and crystallized by solvent vapour diffusion, which were then characterized by single crystal X-Ray Diffraction (XRD). These structures were further compared to a wide selection of literature materials. Density Functional Theory (DFT) calculations were also carried out to examine the electronic transport of these materials with respect to their molecular packing motifs.
2051-6355
Mondelli, Pierluigi
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Boschetto, Gabriele
4b29b31b-e76f-42fe-8b1f-b0556149fb32
Horton, Peter N.
154c8930-bfc3-495b-ad4a-8a278d5da3a5
Tiwana, Priti
45560a94-522b-4b0d-9cfd-e75d1ac3fe6b
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Coles, Simon J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Krompiec, Michal
c5280165-053d-422d-8872-ae612852d773
Morse, Graham
5fb82ce2-979f-4357-a250-10f69a95272c
Mondelli, Pierluigi
a1d6bdfe-98fe-453f-8998-f9df64338573
Boschetto, Gabriele
4b29b31b-e76f-42fe-8b1f-b0556149fb32
Horton, Peter N.
154c8930-bfc3-495b-ad4a-8a278d5da3a5
Tiwana, Priti
45560a94-522b-4b0d-9cfd-e75d1ac3fe6b
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Coles, Simon J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Krompiec, Michal
c5280165-053d-422d-8872-ae612852d773
Morse, Graham
5fb82ce2-979f-4357-a250-10f69a95272c

Mondelli, Pierluigi, Boschetto, Gabriele, Horton, Peter N., Tiwana, Priti, Skylaris, Chris-Kriton, Coles, Simon J., Krompiec, Michal and Morse, Graham (2019) Meta-analysis: the molecular organization of non-fullerene acceptors. Materials Horizons. (doi:10.1039/C9MH01439J).

Record type: Article

Abstract

The rapid development of Non-Fullerene Acceptors (NFAs) for organic solar cells has recently pushed the Power Conversion Efficiencies (PCE) over the 15% threshold, surpassing fullerene-based state-of-the-art devices. However, for the commercialization of large-scale photovoltaic modules, thick active layers films (150–300 nm) with high PCE and fill factors are required. The realization of materials with higher charge mobilities is fundamental for the roll-to-roll printing industry, and therefore understanding the factors that limit charge transport properties of NFAs becomes crucial for commercialization. The study of the molecular packing and arrangement of NFAs in the solid-state provides direct insight to the propensity of the pristine materials to crystallize and contribute efficiently to the charge transport. In this work we combine experimental techniques and molecular modelling, with the aim of analyzing the way in which NFAs interact in the solid-state and the key components of their structures for building efficient percolation pathways for charge transport. To this end, several new molecules were synthesized and crystallized by solvent vapour diffusion, which were then characterized by single crystal X-Ray Diffraction (XRD). These structures were further compared to a wide selection of literature materials. Density Functional Theory (DFT) calculations were also carried out to examine the electronic transport of these materials with respect to their molecular packing motifs.

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draft_v18 - Accepted Manuscript
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Accepted/In Press date: 18 November 2019
e-pub ahead of print date: 18 November 2019

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Local EPrints ID: 437421
URI: http://eprints.soton.ac.uk/id/eprint/437421
ISSN: 2051-6355
PURE UUID: 6d1f8671-857a-4c85-b81a-3a08880c9aa2
ORCID for Gabriele Boschetto: ORCID iD orcid.org/0000-0001-8830-3572
ORCID for Peter N. Horton: ORCID iD orcid.org/0000-0001-8886-2016
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433
ORCID for Simon J. Coles: ORCID iD orcid.org/0000-0001-8414-9272

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Date deposited: 29 Jan 2020 17:36
Last modified: 18 Feb 2021 17:07

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Contributors

Author: Pierluigi Mondelli
Author: Gabriele Boschetto ORCID iD
Author: Peter N. Horton ORCID iD
Author: Priti Tiwana
Author: Simon J. Coles ORCID iD
Author: Michal Krompiec
Author: Graham Morse

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