Zhenfei Liu (gr4711)

Chemistry 333

Using and developing first-principles electronic structure methods to study energy conversion mechanisms at heterogeneous molecule-substrate interfaces and nanostructured complex materials.

We are a small theoretical and computational chemistry group focusing on the electronic structure of molecule-substrate interfaces and complex materials at the nanoscale. The main research themes are:

• New electronic structure methods for interfaces: we develop new density functionals and simplified GW-based many-body perturbation theory for accurate calculation of the electronic structure at heterogeneous molecule-solid interfaces. One property we focus on is the level alignment, i.e., relative position between the molecular frontier orbital and the Fermi level of the metal or band edges of the semiconductor;
   
• Functional materials for energy conversion applications: we use theory and computation to reveal structure-property relationship for a broad range of materials, e.g., quantum dots (QDs) and their assemblies, metal-organic frameworks (MOFs), covalent-organic frameworks (COFs), conjugated organic molecules, and two-dimensional materials such as transition-metal dichalcogenides (TMDs). We study their charge transfer mechanisms, excited-state properties, as well as the role of defects;
   
• Charge transport through molecular junctions: we combine ab initio electronic structure methods with non-equilibrium Green's function formalism, in order to study the charge, spin, and thermal transport properties through molecular junctions - microscopic molecules bridging macroscopic electrodes. We use our theory to understand and develop new molecular rectifiers and switchers.

• B.S. in chemistry, Peking University, 2007
• Ph.D. in theoretical chemistry, University of California at Irvine, 2012
• Postdoctoral Fellow, Lawrence Berkeley National Laboratory, 2012-2018

• 2019-2021 U.S.-Israel Binational Science Foundation
• 2020-2023 American Chemical Society Petroleum Research Fund
• 2020 Ralph E. Powe Junior Faculty Enhancement Award
• 2021-2026 NSF CAREER
• 2022-2025 Department of Energy, Basic Energy Sciences
• 2023 Wayne State University Academy of Scholars Outstanding Junior Faculty Award
• 2023 ACS Cadence/OpenEye Outstanding Junior Faculty Award in Computational Chemistry
• 2024 Alfred P. Sloan Research Fellowship