Speaker: Ismaila Dabo, Associate Professor, Materials Science & Engineering, Penn State University
Title: First-Principles Optimization and Discovery of Materials for Energy Conversion and Storage
Abstract: Materials innovations require considerable time and resources.This presentation will discuss the use of first-principles modeling for optimizing the properties of materials over relevant time and length scales and for narrowing down the choice of candidate materials for target applications. The focus will be on minimizing heat transport in thermoelectric semiconductors and on producing hydrogen fuels photocatalytically by cleaving water molecules under solar illumination. An overview of the state of the art in electronic-structure calculations will be given and progress in overcoming the size and accuracy limits of these techniques will be highlighted.