Prof. Zhenfei Liu, Wayne State University

Heterogeneous interfaces, especially those formed between molecules and solid-state substrates, are ubiquitous in energy- and quantum-related applications in the nanoscale. 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: Green’s 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.