Argonne National Laboratory

Upcoming Events

Physical Principles for Complex Energy Materials from Ab Initio Computational Methods

Series 
NST Seminar
Presenter 
Jeffrey B. Neaton, Lawrence Berkeley National Laboratory
September 20, 2017 11:00AM to 12:00PM
Location 
Building 440, Room A105-106
Type 
Seminar

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.