Recorded on 4/17/12 - Presented as part of the IHS-CERA MITEI Seminar Series

Abstract

New materials, architectures, and concepts are needed to realize many low-cost, sustainable energy conversion and carbon mitigation applications. Organic semiconductors and transition-metal oxides comprise two promising classes of materials in this respect. Although structurally distinct, organics and oxides share astonishing chemical diversity; highly-localized, sometimes strongly-correlated electronic states; and, in instances, appreciable non-covalent interactions. As such, they provide a broad design space but also significant challenges to contemporary electronic structure theory. In this talk, I will describe theoretical and computational studies, based on first-principles density functional theory and beyond, of organic semiconductors and donor-acceptor interfaces in solar cells; transition metal oxide photocatalysts; and metal-organic frameworks for carbon capture.

About the speaker

Jeffrey B. Neaton is the Director of the Theory of Nanostructured Materials Facility at the Molecular Foundry at Lawrence Berkeley National Laboratory. He is also Deputy Director for Science of the Materials Sciences Division at Berkeley Lab. His interests are in the theory and simulation of the electronic structure of materials, with particular focus on the molecular-scale understanding of light-matter interactions and charge dynamics in new materials relevant to energy conversion and carbon capture. He has published over 70 articles in leading journals, and given more than 80 invited talks and seminars worldwide. In 2009, he received the Presidential Early-Career Award for Scientists and Engineers (PECASE).