VenueChapman 125Start dateJanuary 25, 2023 11:15 amEnd dateJanuary 25, 2023 12:05 pmExcerptUnderstanding Energy Conversion at Heterogeneous Interfaces from Many-Body Perturbation Theory Zhenfei Liu Assistant Professor of Chemistry Wayne State University Bio Zhenfei Liu received 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. Power Junior Faculty Enhancement Award from Oak Ridge Associated Universities in 2020, and an NSF CAREER Award in 2021. 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. Venue DetailsVenueChapman 125InformationGet directionsGet directions |||:: 205 S Columbia St, Chapel Hill, NC 27514