Hu Group at Georgia Tech MSE

Efficient and sustainable energy harvesting and utilization is one of the prime scientific and engineering challenges of today. A key objective lies in finding high-performance and low-cost materials for these applications. However, better methods are needed for targeted materials design and precise fabrication than the current Edisonian approaches. Our group at Georgia Tech seeks to understand the mechanisms of energy storage and conversion at the atomic level and reveal structure-property relationships for knowledge/data-driven materials design. Specifically, we use quantum mechanical modelling combined with materials informatics to study three important applications: (1) electrochemical catalysis, (2) neuromorphic computing, and (3) light harvesting. We mainly work on earth-abundant and environment friendly materials with a focus on 2D materials and perovskites. Notably, we take advantage of a host of computational tools at different levels of theory to fully capture the underlying physical phenomena governing the broad range of functional properties in the materials. Through close collaborations with experimental groups from both universities and national labs including Oak Ridge National Laboratory, our ultimate goal is to realize atomically precision and automation in materials design.