Understanding energy conversion at heterogeneous interfaces from many-body perturbation theory

Tuesday, November 19th, 3:30-4:30 PM

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Physics Building, Room 104

Zhenfei Liu

Wayne State University

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 energy level alignments and optical properties, but the computational cost for typical interfaces is high. Here, I introduce new methodological advancements for accelerating many-body calculations of large heterogeneous interfaces based on the ideas of substrate screening and dielectric embedding. I will show applications to systems of experimental importance for insights into structure-property relationships, including covalent organic frameworks adsorbed on metal substrates, (metallo)phthalocyanine molecules adsorbed on transition-metal dichalcogenides, and 2D/2D interfaces. Moreover, I will discuss the extension of these approaches to covalently bound interfaces and point defects.

 Bio

Zhenfei Liu got his B.S. in chemistry from Peking University in China in 2007. He then worked with Professor Kieron Burke at 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 a Ralph E. Powe Junior Faculty Enhancement Award from Oak Ridge Associated Universities in 2020, an NSF CAREER Award in 2021, an American Chemical Society Cadence/OpenEye Outstanding Junior Faculty Award in Computational Chemistry in 2023, and an Alfred P. Sloan Research Fellowship in 2024. He was promoted to associate professor in the summer of 2024.