“Photophysics of emerging energy materials from first principles”
An active area of research is the search for new materials for solar energy applications. The ability to synthesize and probe new materials classes with tunable structure and composition – such as halide perovskites, 2d crystals, and organic semiconductors – has driven the need for new intuition linking atomic- and molecular-scale morphology and their photophysics, including the nature and fate of their photoexcited states. Here, I will present new advances in first-principles computational methods – based on density functional theory and ab initio many-body perturbation theory – for predicting and understanding the electronic structure, and photoactive excited states and their dynamics, of complex materials with promise for energy applications, highlighting new phenomena and understanding. Time permitting, I will cover recent work on phonon screening and chemical localization of excitons in halide perovskites; the role of defects on optical properties of 2d semiconductors; and the nature of exciton dynamics in acene crystals. In each case I will share how new theoretical developments, and calculations carried out in close collaboration with experiments, advance our intuition and influence the design and synthesis of new energy materials.