Chamikara Karunasena
Abstract: The immense synthetic design space and material versatility have driven the exploration and development of organic semiconductors (OSC) over several decades. While many OSC designs focus on the chemistries of the molecular or polymer building blocks, a priori, multiscale control over the solid-state morphology is required for effective application of the active layer in a given technology. However, molecular assembly during solid-state formation is a complex function interconnecting the building block chemistry and the processing environment. Insufficient knowledge as to the how these aspects engage, especially at the atomistic and molecular scales, have so far limited the ability to predict OSC solid-state morphology, leaving Edisonian approaches as the stalwart methods. Therefore, through multiscale simulations combining atomistic quantum scale modeling and modern advanced sampling molecular dynamics (MD), we aim to establish first principles understanding required to synthetically regulate solid-state morphology of organic semiconductors (OSC) as a function of molecular chemistry and processing. In turn we try to understand the deceivingly simple yet complex mechanisms behind molecular aggregation and crystallization of OSC. Simultaneously, we develop semi-to-fully automated high-throughput schemes to automate the complex and labor-intensive analyses to generate data based on various crystal structures in different crystallization environments. Ultimately, we aim to bridge molecular-scale information revealed on solid-state physical organization, understood in the context of chromophore chemistry and the molecular environment, with the macro scale properties to uncover useful guidelines for rational design and morphology regulation of OSC systems.