We are a small theoretical and computational chemistry group focusing on the electronic structure of molecule-solid interfaces 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, especially conjugated organic molecules and two-dimensional materials such as transition-metal dichalcogenides. 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.