Dr. Jeff Neaton

University of California, Berkeley

Friday, March 29, 2024
12:00 Noon
Room 120 – Meyerhoff Chemistry Building
Host: Dr. Joe Bennett

“Understanding Emerging Energy Materials with Ab Initio Theory and Computation”

The ability to synthesize and probe new classes of complex materials with tunable structure and chemical composition – such as halide perovskites, molecular solids, few-layer van der Waals heterostructures, metal-organic frameworks and more – has driven the development of new theory, computational methods, and intuition for predicting their behavior. For example, for light-harvesting semiconductors, photoexcited correlated electron-hole pairs, or excitons, can be strongly bound and do not conform to simple models, and new understanding is needed to interpret the behavior of these quasiparticles. For porous materials such as metal-organic frameworks, new mechanisms for selective CO₂ adsorption as a function of temperature and pressure defy the standard Langmuir picture. Here, I will discuss advances in first-principles calculations – based on density functional theory, field-theoretic Green’s function formalisms, and machine learning – that have enabled predictive understanding of novel excitonic, photophysical and CO₂ capture phenomena in complex materials. I will share recent calculations on organic crystals, 2d materials, and metal-organic frameworks, comparing with experiments where possible and highlighting novel behavior with relevance to clean energy applications.