Beyond Perfect Crystals: Simulating Real-World Wide Bandgap Materials
Speaker
Douglas L. Irving
Department of Materials Science and Engineering, North Carolina State University
About This Talk
First-principles simulation has long been a central tool in the discovery of new materials. While a powerful approach, these predicted properties are routinely made for perfect materials at zero Kelvin. This creates an obvious divide with real-world materials, which are synthesized through experimental processes that occur at elevated temperatures and within complex chemical environments.
Ceramics and wide bandgap semiconductors needed for modern optoelectronic applications—such as LEDs, high-power electronics, MLCCs, and qubits—depend not only on bulk properties like bandgap and carrier effective mass but also on the behavior of point defects and the point defect ensemble. Controlling this ensemble is not only central to achieving the desired functionality but is also one of the most significant obstacles in translating material discoveries into practical optoelectronic applications.
In this seminar, North Carolina State University’s Douglas Irving will present his research group’s efforts to build first-principles-based methods for understanding the point defect ensemble in wide bandgap materials. These methods will be connected to traditional experimental growth and processing approaches used for ceramics (SrTiO₃, BaTiO₃, CaO) and wide bandgap semiconductors (AlN, GaN, ZnSe), with predicted results compared to precise experimental measurements. The talk will conclude with a brief discussion on extending the toolset to address multiscale and multiphysics engineering challenges.
About the Speaker
Professor Douglas L. Irving is the director of graduate programs, a University Faculty Scholar, and an Alumni Distinguished Undergraduate Professor at North Carolina State University. He received his Bachelor of Science in Physics from Furman University in 1997 and his Ph.D. in materials engineering from the University of Florida in 2004. He carried out postdoctoral research at NC State’s Department of Materials Science and Engineering before joining the faculty in 2008.
Irving serves on the editorial board of the Elsevier journal Computational Materials Science. He has received the National Science Foundation CAREER Award, been recognized as an Outstanding Young Alumnus by the University of Florida, and was named an NC State University Faculty Scholar. A decorated teacher, he has earned the Outstanding Teaching Award and the title of Alumni Distinguished Undergraduate Professor.
Irving’s research focuses on predicting the electrical and optical properties of wide bandgap semiconductors and dielectrics for applications in power electronics, light emitters, and quantum technologies. His group employs first-principles methods and has pioneered the development of point defect informatics, point defect thermodynamic equilibrium simulations, and the use of AI tools in the inverse design of electronic and optical material properties.
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.