Center for Functional Nanomaterials Seminar

Interfacial electron transfer (IET) is an important process in the operation of dye-sensitized solar cells.
The design of photoelectrochemical cells based on dye-sensitized nanoparticles can be fundamentally
informed through computational modeling. In particular, a photoelectrochemical surface assembly needs
to be composed of three components: (1) a linker to covalently attach the adsorbate to the nanoparticle
surface, (2) a chromophore to absorb visible light, and (3) a catalyst. There are a large number of
possible ways to integrate the three components into a surface assembly. Searching for an optimum
structure can be challenging. We have found that simulations of IET based on a tight-binding model
Hamiltonian provides an efficient tool to verify that proposed surface assemblies will function properly
in a cell. The method was implemented within the open source package Yaehmop, creating a general
purpose computational code for simulating IET. Additionally, recent work explores simulations of IET
based on a Density Functional Theory description of the electronic structure.