Mayer Award:Harnessing materials imperfections for energy sustainability: understanding and designing defects in semiconductors

It can be said that defects define the material and that interface define the device. Precise control of defect behavior and interfacial engineering has long been a cornerstone of advancements in modern computing, from the realization of transistors to the development of new computing architectures and paradigms. In this talk, I will present theoretical and computational approaches aimed at developing a microscopic understanding of materials defects in transition metal semiconducting compounds, understanding their connections to device-level performance, and identifying avenues for designing defects in energy sustainability applications. The entangled interplay among electronic structure, atomic structure, and materials properties, coupled with the rich materials physics of transition metal compounds, presents both challenges and opportunities in the modeling and engineering of materials. I will discuss our work in leveraging materials chemistry and semiconductor physics with state-of-the-art computational tools to understand the structure and optoelectronic properties of defects in complex oxide semiconductors in a variety of technological contexts across bulk and surface environments, including electrochromic applications, water-splitting reactions for sustainable fuels, and next-generation energy-efficient computing and memory devices. In each case, I will highlight instances in which integration with experiment played a critical role, and how a microscopic understanding of the defect behavior revealed novel mechanistic insights into the modulation of optical and electronic materials properties. Finally, I will describe our recent work in bridging atomistic calculations with device-level metrics for developing materials-based selection rules and design strategies with layered materials.