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Optimization of the Bulk Heterojunction of All-smallmolecule Organic Photovoltaics Using Design of Experiment and Machine Learning Approaches

submitted on 18.08.2020, 21:37 and posted on 19.08.2020, 12:57 by Aaron Kirkey, Erik Luber, Bing Cao, Brian Olsen, Jillian Buriak
All-small-molecule organic photovoltaic (OPV) cells based upon the small molecule donor, DRCN5T, and non-fullerene acceptors, ITIC, IT-M, and IT-4F, were optimized using Design of Experiments (DOE) and machine learning (ML) approaches. This combination enables rational sampling of large parameter spaces in a sparse but mathematically deliberate fashion and promises economies of precious resources and time. The work focused upon the optimization of the core layer of the OPV device, the bulk heterojunction (BHJ). Many experimental processing parameters play critical roles in the overall efficiency of a given device and are often correlated, and thus are difficult to parse individually. DOE was applied to the (i) solution concentration of the donor and acceptor ink used for spin-coating, (ii) the donor fraction, and (iii) the temperature and (iv) duration of the annealing of these films. The ML-based approach was then used to derive maps of the PCE landscape for the first and second rounds of optimization to be used as guides to determine the optimal values of experimental processing parameters with respect to device efficiency. This work shows that with little knowledge of a potential combination of components for a given BHJ, a large parameter space can be effectively screened and investigated to rapidly determine its potential for high efficiency OPVs.


Future Energy Systems (FES) T12-P04

NSERC Discovery Grant RGPIN-2018-04294

Alberta Innovates Technology Futures AITF iCORE IC50-T1 G2013000198

Alberta Innovates Technology Futures CTDP-G2018000919

Alberta Innovates Graduate Student Scholarship (to AK)

University of Alberta QEII Scholarship (to AK)

Alberta/Technical University of Munich International Graduate School for Hybrid Functional Materials

MITACS (Globalink research award)


Email Address of Submitting Author


University of Alberta



ORCID For Submitting Author


Declaration of Conflict of Interest


Version Notes

Version 1, to be submitted to ACS journal.