Engineering Commons^™

Understanding Self-Assembly And Charge Transport In Organic Solar Cells Through Efficient Computation, Evan Miller

Boise State University Theses and Dissertations

Organic solar cells capable of sustainably generating electricity are possible if: (1) The structures assembled by photoactive molecules can be controlled, and (2) The structures favorable for charge transport can be determined. In this dissertation we conduct computational studies to understand relationships between organic solar cell compounds, processing, structure and charge transport. We advance tools for encapsulating computational workflows so that simulations are more reproducible and transferable. We find that molecular dynamic simulations using simplified models efficiently predict experimental structures. We find that the mobilities of charges through these structures—as determined by kinetic Monte Carlo simulations—match qualitative trends expected with …