Traditional materials discovery through trial and error can be costly and time consuming. We aim to accelerate this process by using fundamental structure-property relationships to understand why certain materials work well, allowing targeted improvements to desired properties.
Our work is focused on functional materials such as catalysts and semiconductors, especially those required for emerging renewable energy technologies. We use density functional theory (DFT) and other computational techniques to predict materials which we expect to be useful, and we have several ongoing collaborations with experimental scientists who synthesize the materials we predict. A second thrust is to characterize the atomic and electronic structure of the synthesized materials for further optimization of properties. We use some of the most powerful electron microscopes—located at Oak Ridge National Laboratory—to perform the characterization experiments.
Please see our Publications page for recent examples of this process of rational design and optimization of materials with tailored properties. The following are some of the areas where we currently pursue this combined theoretical and experimental approach:
1. Platinum-group-metal-free and transition-metal dichalcogenide catalysts for renewable energy reactions
2. Ga2O3-based semiconductors for high-power and high-frequency electronics
3. Mixed-anion perovskites with multiple co-existing functionalities
4. Ionic conductors for fuel cells and advanced combustion cycles
5. Perovskite-based high-performance semiconductors
6. Multi-principal element alloys for high-temperature structural applications