Organized by Bryan Goldsmith, Dow Corning Assistant Professor of Chemical Engineering. U-M ChE faculty and graduate students are especially encouraged to attend.

Abstract:
Heterogeneous interfaces, especially those formed between molecules and solid-state substrates, are ubiquitous in nanoscale functional materials and energy related applications. Characterization of the electronic structure and optical properties at these interfaces is crucial for understanding charge transfer dynamics and energy conversion mechanisms. Many-body perturbation theory, such as the GW-BSE formalism (G: Greens function; W: screened Coulomb interaction; BSE: Bethe-Salpeter equation), provides a formal theoretical framework for predicting band energy level alignments and optical properties, but the computational cost for typical interfaces is high. Here, I will introduce new methodological advancements for accelerating many-body calculations of large heterogeneous interfaces based on the idea of dielectric embedding. Furthermore, I will show applications to systems of experimental importance for insights into structure-property relationships, including covalent organic frameworks adsorbed on metal substrates and (metallo)phthalocyanine molecules adsorbed on transition-metal dichalcogenides. Lastly, I will discuss our recent work on the characterization of quantum dot assemblies and relevant interfaces.

Speaker Bio:
Zhenfei got his B.S. in chemistry from Peking University in China in 2007. He then worked with Professor Kieron Burke in University of California, Irvine for his Ph.D. in theoretical chemistry between 2007 and 2012. After that, he worked with Professor Jeffrey Neaton as a postdoc in Lawrence Berkeley National Laboratory and University of California, Berkeley. He joined Wayne State University in 2018 as an assistant professor in the Department of Chemistry. He received the Ralph E. Powe Junior Faculty Enhancement Award from Oak Ridge Associated Universities in 2020, and an NSF CAREER Award in 2021.