Abstract
We develop an optimized force-field for poly(3-hexylthiophene) (P3HT) and demonstrate its utility for predicting thermodynamic self-assembly. In particular, we consider short oligomer chains, model electrostatics and solvent implicitly, and coarsely model solvent evaporation. We quantify the performance of our model to determine what the optimal system sizes are for exploring self-assembly at combinations of state variables. We perform molecular dynamics simulations to predict the self-assembly of P3HT at ∼350 combinations of temperature and solvent quality. Our structural calculations predict that the highest degrees of order are obtained with good solvents just below the melting temperature. We find our model produces the most accurate structural predictions to date, as measured by agreement with grazing incident X-ray scattering experiments.
Highlights
Limiting the negative impact of global climate change requires a shift to sustainable energy generation
Organic photovoltaics (OPV) are carbon-based solar panels that could meet this need with one-day energy payback times, if they can be manufactured at scale with sufficient (∼15%)
Computational performance: The number of timesteps that can be evaluated per each second that elapses on a clock on the wall, here measured as Timesteps Per Second (TPS)
Summary
Limiting the negative impact of global climate change requires a shift to sustainable energy generation. Organic photovoltaics (OPV) are carbon-based solar panels that could meet this need with one-day energy payback times, if they can be manufactured at scale with sufficient (∼15%). The low cost of OPVs derives from the solution processability of their active ingredients, which can be used to make light emitting diodes and field effect transistors [2,3]. Controlling the solution-phase self-assembled morphology—the microstructure that emerges spontaneously during fabrication—is central to meeting the 15% efficiency target, as morphology governs performance [4]. The choice of organic electronic compounds, solvents [5], annealing protocols, [6,7,8] and processing temperatures [9] all affect the self-assembled microstructure and resultant device characteristics. The impracticality of exhaustively testing which chemistries and processing protocols are sufficient to manufacture environment-friendly devices [10]
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