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Full-Text Articles in Engineering
Machine Learning Predictions Electronic Couplings For Charge Transport Calculations Of P3ht, Evan D. Miller, Matthew L. Jones, Mike M. Henry, Bryan Stanfill, Eric Jankowski
Machine Learning Predictions Electronic Couplings For Charge Transport Calculations Of P3ht, Evan D. Miller, Matthew L. Jones, Mike M. Henry, Bryan Stanfill, Eric Jankowski
Materials Science and Engineering Faculty Publications and Presentations
The purpose of this work is to lower the computational cost of predicting charge mobilities in organic semiconductors, which will benefit the screening of candidates for inexpensive solar power generation. We characterize efforts to minimize the number of expensive quantum chemical calculations we perform by training machines to predict electronic couplings between monomers of poly-(3-hexylthiophene). We test five machine learning techniques and identify random forests as the most accurate, information-dense, and easy-to-implement approach for this problem, achieving mean-absolute-error of 0.02 [× 1.6 × 10−19 J], R2 = 0.986, predicting electronic couplings 390 times faster than quantum chemical calculations, …
Understanding Self-Assembly And Charge Transport In Organic Solar Cells Through Efficient Computation, Evan Miller
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 …