Physics (Internal)

Novel Materials for Energy Applications from First Principles

This event is part of the Physics Department Colloquia Series.

An active area of research is the search for new materials for solar energy and carbon emission mitigation applications. The ability to synthesize and probe new materials classes with tunable structure and composition – such as 2d crystals, organic semiconductors, halide perovskites, and metal-organic frameworks – has driven the need for new intuition linking atomic- and molecular-scale morphology and phenomena relevant to function, such as photophysics, carrier dynamics, and chemical kinetics. Here, I will present applications of novel first-principles computational methods – drawing on density functional theory and ab initio many-body perturbation theory formalisms – for predicting and understanding the electronic structure, photoactive excited states, and chemical dynamics in these systems. Time permitting, I will cover recent work on the photophysics of 2d semiconductors, singlet fission in acene crystals, the nature of excitons in halide perovskites, and the design of metal-organic frameworks for CO2 capture. 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.