Transfer Learned Designer Polymers For Organic Solar Cells.

Organic photovoltaic (OPV) materials have been examined extensively over the past two decades for solar cell applications because of the potential for device flexibility, low-temperature solution processability, and negligible environmental impact. However, discovery of new candidate OPV materials, especially polymer-based electron donors, that demonstrate notable power conversion efficiencies (PCEs), is nontrivial and time-intensive exercise given the extensive set of possible chemistries. Recent progress in machine learning accelerated materials discovery has facilitated to address this challenge, with molecular line representations, such as Simplified Molecular-Input Line-Entry Systems (SMILES), gaining popularity as molecular fingerprints describing the donor chemical structures.

Elasto-morphology of P3HT:PCBM bulk heterojunction organic solar cells.

Predicting the mechanical properties of organic semiconductors is important when using these materials in flexible electronics applications. For instance, knowledge of the mechanical and thermal stability of thin film organic solar cells (OSCs) is critical for the roll-to-roll production of photovoltaic devices and their use under various operating conditions. Here, we examine the thermal and elasto-mechanical properties of the conjugated donor polymer poly-(3-hexylthiophene) (P3HT) and the interpenetrating mixtures of P3HT and phenyl-C-butyric acid methyl (PCBM) ester bulk heterojunction (BHJ) active layers under the application of unidirectional tensile deformation using coarse-grained molecular dynamics (CGMD) simulations.

Solution Processing Dependent Bulk Heterojunction Nanomorphology of P3HT/PCBM Thin Films.

Mixtures of poly(3-hexyl-thiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) have been widely employed as donor and acceptor materials, respectively, for the active layer of the bulk heterojunction (BHJ) organic solar cells. Experiments are able to provide only limited insights on the dynamics of blend morphology of these organic materials because of the challenges in extracting microstructural characterization amidst the poor contrast in electron microscopy. We present results from coarse-grained molecular dynamics simulations (CGMD) describing the morphological evolution of P3HT/PCBM active layer under solution processing in chlorobenzene (CB).