Modeling of Functional Materials:

We explore how functional materials can be engineered across length scales to enable transformative energy, sensing, and electronic technologies. Our simulations reveal how chemistry, defects, and interfaces collectively govern emergent properties in complex oxides, 2D heterostructures, and hybrid materials.

Current directions focus on:

• Energy conversion and storage: optimizing ion transport and stability in solid-state electrolytes and catalytic surfaces.
• Electronics and photonics: tailoring polarization, band alignment, and excitonic responses for low-power information processing.
• Coupled multifunctionality: designing materials that exhibit simultaneous mechanical, electronic, and thermal performance via interface engineering.

These insights guide collaborations with experimental partners to accelerate the transition of functional materials from discovery to device integration.