Development and Application of Modeling Software

This position involves the development and application of modeling software, based on semiclassical and quantum mechanical theories, of plasmon-enhanced dye-sensitized solar cells (DSSCs). The incorporation of metal nanostructures capable of exhibiting special optical resonances called plasmons can enhance absorption in DSSCs, which is one aspect of achieving good performance. However this absorbed energy must be efficiently converted into electric current passing through a semiconductor layer and this process can actually be hindered by the presence of metal nanostructures. Strong quantum coupling effects, however, can mitigate this latter effect and enhance overall efficiency. The goal of this project is to model the coupling of light to metal nanoparticles, organic dye molecules and semiconductor layer in order to discover optimum conditions for efficient current generation. Specific tasks to be completed during the work order period are as follows: - Develop a semiclassical model of a basic plasmon-enhanced dye-sensitized solar cell. - Optimize the performance of the model using high-performance computing approaches and incorporating the extreme-scale NekCEM electrodynamics simulator. - Explore the system parameter space (e.g., metal nanoparticle configurations, electronic structure of dye molecules, widths of spacers between cell components) in order to discover conditions for strong coupling. This project is supported by a strategic LDRD grant aimed at extreme-scale electrodynamics modeling with nanoscience applications.