Computational and Theoretical Insights on Materials Defects and Adsorption-Related Phenomena for Energy Sustainability
Speaker
Wennie Wang
Assistant Professor, McKetta Department of Chemical Engineering, University of Texas at Austin
About this Talk
Molecular engineering of defects or heterogeneities in semiconductors presents many opportunities for realizing novel materials with desirable properties. A major challenge is understanding the behavior and role of such defects at the microscopic level and its relation to macroscopic observables. Precise control of defect behavior and interfacial engineering has long been a cornerstone of advancements in modern computing, from transistors to light-harvesting technologies. We apply the framework of defects in semiconductors to emerging materials based on transition metals. The 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. In this talk, Wang will present theoretical and computational models for 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 talk will contain a few case studies on on-going efforts related to i) developing structure-activity relationships in layered electrocatalysts for hydrogen production through a coupled computational and experimental approach, ii) predicting trends in defect energetics in low-dimensional materials for resistive switching applications for next-generation computing, and iii) understanding relationships between molecular packing and optical spectra in organic molecular crystals for enhanced efficiency in photoconversion processes. This talk will present the efforts in tackling challenges for rational materials selection and defect engineering when considering low-dimensional materials and their interfaces.
About the Speaker
Wennie Wang is a computational materials scientist and current assistant professor in the McKetta Department of Chemical Engineering at the University of Texas at Austin. She earned her BS degree in Materials Science and Engineering (Course 3) from MIT in 2013, followed by her PhD in Materials at the University of California, Santa Barbara in 2018 and a postdoctoral appointment at the University of Chicago in the Pritzker School of Molecular Engineering. Her research focuses on the usage and deployment of first-principles computational methods for studying the optical and electronic properties of semiconductors, with a particular emphasis on defects in transition metal compounds. The Wang Materials Group focuses on combining electronic structure calculations and simulated spectroscopy, working closely with experimentalists towards energy sustainability applications. Her group’s work has been recognized through various fellowships and professional society awards, including most recently the 2025 APS Maria Goeppert Mayer Award. Wennie also served as chair of the APS Forum for Early Career Scientists and is an APS Career Mentors Fellow, of which her efforts have been recognized with a 2024 APS 5 Sigma Physicist Award.
About the MSE Seminar Series
The Materials Science and Engineering (MSE) Seminar Series features distinguished speakers from leading institutions, offering a platform for sharing groundbreaking research, innovative ideas, and entrepreneurial experiences. Held multiple times each semester, these seminars bring global perspectives world to MIT’s materials research community, exposing students, faculty, and postdocs to cutting-edge concepts and valuable networking opportunities.