One prominent scientist known for using computer simulations to research solar cells is Dr. Feng Wang, a professor at Stanford University. He focuses on the electronic properties of materials for energy applications, including solar cells, and often employs computational methods to understand and optimize these materials.
Additionally, many researchers in the field of photovoltaics use computer simulations to model solar cell performance. This includes scientists and engineers working in academia and industry who employ tools such as density functional theory (DFT) and various simulation software to study the physics of solar energy materials.
For specifics on leading scientists or ongoing research, you may want to look into recent publications or research groups at universities and institutions focusing on solar energy technology.