Electron transfer at molecular/bulk interfaces

Molecular/bulk interfaces are ubiquitous in energy conversion and storage systems. Their unique properties control the efficiency of many technologies including photovoltaics, molecular electronics, photocatalytic devices, etc. A good example of a molecular/bulk interface is the dye/titania/electrolyte interface in dye sensitized solar cells. In this case, the key process governing the power conversion efficiency is interfacial electron transfer from a dye molecule to the semiconductor. While the electron transfer dynamics within titania and between dye molecules is relatively well understood, electron transfer dynamics across the molecular/bulk interface (including solvent effects) is not.

‚Äč

We are interested in quantifying the kinetics of interfacial electron transfer processes, starting from a realistic model of the molecular/bulk interface that includes environmental effects.

Schematic representation of the various components of dye/titania/electrolyte (solvent and co-adsorbent) interface. We develop theoretical models of electron transfer dynamics that includes the interaction of all system components.

We develop a multiscale framework for the modeling of interfacial electron transfer processes as a function of a number of variables, namely the electronic properties of the dye molecule and semiconductor, the nature of the solvent, the presence of co-adsorbent. 

From an atomistic model of molecular/bulk interface to the quantification of the kinetics of interfacial electron transfer processes.