Proceedings of nanoGe Fall Meeting 2021 (NFM21)
DOI: https://doi.org/10.29363/nanoge.nfm.2021.214
Publication date: 23rd September 2021
We present an approach to predictive modeling of organic photovoltaic systems that connects quantum mechanical treatments of electronic structure with the classical physics required to describe mesoscopic spatiotemporal scales.
The approach leverages the Martini coarse-grained model for the modeling of the morphology, thus incorporating chemical specificity while providing access to mesoscopic scales [1]. Martini-based coarse-grained molecular dynamics simulations are used to generate morphologies taking into account the processing conditions, such as solution processing and thermal annealing [2]. Given that such coarse-grained models retain a sizable degree of chemical specificity, the morphologies can be directly back-mapped to atomistic resolution. This allows not only to probe the impact of chemical modifications of the molecular structure on the resulting morphology, but also to gain access to electronic structure information while taking into account the large-scale self-organization process of the thin film [2,3].
As an application, we show how the approach can be used to probe the impact of polar side chains on electronic and structural properties of organic photovoltaic blends [3]. We find that the introduction of polar side chains on a similar molecular scaffold does not affect molecular orientations at interfaces. Such orientations are instead found to be strongly affected by processing conditions (i.e., thermal annealing) and polymer molecular weight. We find that polar side chains, instead, impact significantly the energy levels of the organic blend, causing broadening of these levels by electrostatic disorder.
Finally, we will conclude with a brief discussion of extensions of the approach, including coupling to machine learning techniques to enable higher-throughput characterization of the simulations, one aspect that is paramount to enable computer-aided materials design.
The authors thank the Dutch Research Council (NWO) for financial support.
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