Abstract
We discuss results from a machine learned (ML) metaheuristic cuckoo search (CS) optimization technique that is coupled with coarse-grained molecular dynamics (CGMD) simulations to solve a materials and processing design problem for organic photovoltaic (OPV) devices. The method is employed to optimize the composition of donor and acceptor materials, and the thermal annealing temperature during the morphological evolution of a polymer blend active layer composed of poly-(3-hexylthiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM), for an increased power conversion efficiency (PCE). The optimal solutions, which are in qualitative agreement with earlier experiments, identify correlation between the design variables that contributes to an enhanced material performance. The framework is extended to multi-objective design (MOCS-CGMD) to attain a Pareto optimality for the blend morphology, and enhance concurrently the exciton diffusion to charge transport probability and the ultimate tensile strength of the material. The predictions reveal that a higher annealing temperature enhances the exciton diffusion to charge transport probability, while a PCBM weight fraction between 0.4 and 0.6 increases the tensile strength of the underlying blend morphology.
Original language | English (US) |
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Article number | 110119 |
Journal | Computational Materials Science |
Volume | 187 |
DOIs | |
State | Published - Feb 1 2021 |
Funding
This material is based on the work supported by the National Science Foundation (NSF) under Award Nos. CMMI-1662435, 1662509 and 1753770 (the latter includes support from a supplement for data science related CMMI research activities). JM and GB acknowledge the allocation of leadership class computing time on Frontera (at the Texas Advanced Computing Center (TACC) in The University of Texas at Austin) to perform the simulations and support through the NSF award # OAC-2031682. Any opinions, findings, conclusions or recommendations expressed in this material are those of the authors’ and do not necessarily reflect the views of the NSF.
Keywords
- Coarse-grained molecular dynamics
- Cuckoo Search
- Organic solar cells
- P3HT:PCBM
- Pareto frontier
- Support vector machines
ASJC Scopus subject areas
- General Computer Science
- General Chemistry
- General Materials Science
- Mechanics of Materials
- General Physics and Astronomy
- Computational Mathematics