Charge Transport Through Molecular Junctions
Molecular junctions - microscopic molecules bridging two macroscopic electrodes - are testbeds for studying the fundamental physics and chemistry at the molecule-metal interface. They are also believed to be the prototype of next-generation molecular devices, moving the field of electronics forward, surpassing silicon.
An outstanding dynamical process in these systems is charge transport, and the associated spin transport and thermal transport, if applicable. These phenomena are intrinsically non-equilibrium - otherwise charges won't flow. Our group uses the non-equilibrium Green's function (NEGF) technique, and apply the ab initio electronic structure methods developed in our group, hoping to characterize the transport properties of molecular junctions in a predictive manner.
Recent experimental advancements in this field include the ability to form and measure junctions in complex chemical environments, the design of new rectifiers and switchers, as well as the use of new electrodes such as carbon, just to name a few. In order to understand and validate existing experimental findings, as well as to design new experiments and predict new phenomena, reliable and predictive first-principles calculations are necessary.
Currently, we are pursuing the following three directions: