2024 Undergraduate Research Showcase

Improving Prediction of Solar Material Properties Through Software Engineering

Document Type

Student Presentation

Presentation Date


Faculty Sponsor

Dr. Eric Jankowski


It is possible to inexpensively generate electrical power from the sun with panels made from carbon-based molecules. The challenge is in finding the organic molecules that are both easy to make and efficient at catching light and converting it into power. It is therefore important to understand how charges move through these molecular systems, and we use kinetic Monte Carlo simulations to investigate these processes. Because the scientific software for performing kinetic Monte Carlo simulations of charge transport in organic materials is relatively new, there are open challenges with improving software performance, correctness, and generalizability. In this work, we focus on scientific software development of the package MorphCT and identify and prioritize areas for improvement. MorphCT calculates charge hopping rates between organic molecule pieces, and we recognize instances of pairs of organic pieces breaking assumptions that MorphCT depends upon. We add logic to the library to help users manage these corner cases more effectively. These advances help make tangible connections between materials structure and performance, while also making the computational workflows that we use to study them more transparent, reproducible, usable, and extensible by others.

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