Imperial College London
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Professor Jenny Nelson

Faculty of Natural Sciences, Department of Physics

Professor of Physics
 
 
 
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Contact

 

+44 (0)20 7594 7581jenny.nelson

 
 
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Location

 

1007Huxley BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Yan:2022:10.1039/d2ee00887d,
author = {Yan, J and Rodríguez-Martínez, X and Pearce, D and Douglas, H and Bili, D and Azzouzi, M and Eisner, F and Virbule, A and Rezasoltani, E and Belova, V and Dörling, B and Few, S and Szumska, AA and Hou, X and Zhang, G and Yip, H-L and Campoy-Quiles, M and Nelson, J},
doi = {10.1039/d2ee00887d},
journal = {Energy & Environmental Science},
pages = {2958--2973},
title = {Identifying structure-absorption relationships and predicting absorption strength of non-fullerene acceptors for organic photovoltaics},
url = {http://dx.doi.org/10.1039/d2ee00887d},
volume = {15},
year = {2022}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Non-fullerene acceptors (NFAs) are excellent light harvesters, yet the origin of their high optical extinction is not well understood. In this work, we investigate the absorption strength of NFAs by building a database of time-dependent density functional theory (TDDFT) calculations of ∼500 π-conjugated molecules. The calculations are first validated by comparison with experimental measurements in solution and solid state using common fullerene and non-fullerene acceptors. We find that the molar extinction coefficient (εd,max) shows reasonable agreement between calculation in vacuum and experiment for molecules in solution, highlighting the effectiveness of TDDFT for predicting optical properties of organic π-conjugated molecules. We then perform a statistical analysis based on molecular descriptors to identify which features are important in defining the absorption strength. This allows us to identify structural features that are correlated with high absorption strength in NFAs and could be used to guide molecular design: highly absorbing NFAs should possess a planar, linear, and fully conjugated molecular backbone with highly polarisable heteroatoms. We then exploit a random decision forest algorithm to draw predictions for εd,max using a computational framework based on extended tight-binding Hamiltonians, which shows reasonable predicting accuracy with lower computational cost than TDDFT. This work provides a general understanding of the relationship between molecular structure and absorption strength in π-conjugated organic molecules, including NFAs, while introducing predictive machine-learning models of low computational cost.
AU  - Yan,J
AU  - Rodríguez-Martínez,X
AU  - Pearce,D
AU  - Douglas,H
AU  - Bili,D
AU  - Azzouzi,M
AU  - Eisner,F
AU  - Virbule,A
AU  - Rezasoltani,E
AU  - Belova,V
AU  - Dörling,B
AU  - Few,S
AU  - Szumska,AA
AU  - Hou,X
AU  - Zhang,G
AU  - Yip,H-L
AU  - Campoy-Quiles,M
AU  - Nelson,J
DO  - 10.1039/d2ee00887d
EP  - 2973
PY  - 2022///
SN  - 1754-5692
SP  - 2958
TI  - Identifying structure-absorption relationships and predicting absorption strength of non-fullerene acceptors for organic photovoltaics
T2  - Energy & Environmental Science
UR  - http://dx.doi.org/10.1039/d2ee00887d
UR  - https://pubs.rsc.org/en/content/articlelanding/2022/EE/D2EE00887D
UR  - http://hdl.handle.net/10044/1/97451
VL  - 15
ER  -
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