The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose success would have tremendous impact on several globally-relevant issues in the areas of environment, energy, and industry. Guided materials design in the form of Integrated Computational Materials Engineering (ICME) is now taking its foundational steps towards establishing the infrastructure and methodologies to realize this grand challenge.  For instance, although energy conversion technologies based on photovoltaics and photocatalysis have existed in some form for over a century, their performance has still not been optimized.  Computational materials design has the potential to transform our approach to understanding, engineering, and optimizing mechanisms for energy production and conversion.  Towards this end, I will present examples in the field of computational materials science that highlight atomic-scale design of materials using first-principles methods such as density functional theory and quantum Monte Carlo.  I will highlight examples related to (1) exploiting polar phenomena and finite size effects at heterointerfaces for advanced photocatalytic water-splitting, (2) point-defect engineering for advanced silicon-based photovoltaics, and (3) the use of high-accuracy methods for quantitative descriptions of point defect properties in semiconducting oxides.  I will describe what material properties we now can model with fidelity on a computer, and what material properties remain longstanding challenges for first-principles analysis.

For more information, contact Prof. Tim Mueller at tmueller@jhu.edu