Physical Principles for Complex Energy Materials from Ab Initio Computational Methods
Abstract: The ability to identify and design new materials for energy applications hinges on the development of intuition connecting their properties to chemical composition, atomic-scale structure, dimensionality, and environment. Here I will describe the development and application of new ab initio computational approaches — based on density functional theory, many-body perturbation theory, and materials databases — for prediction of energy conversion phenomena in complex materials.
First, I will describe a new formalism and calculations that sheds new light into singlet fission, a multiexciton generation process by which multiple charge carriers may ultimately result from a single photon. Second, I will discuss a new joint experiment and theory high-throughput workflow for identifying a new class of vanadium oxide-based photoanode materials for solar fuels applications. In both cases, I will highlight new intuition and methods developed in these studies and provide a perspective on future work.