Identifying new design parameters for organic semiconductors using spectroscopy and computational chemistry (Hodgkiss, Gordon)

Our goal is to elucidate the molecular underpinnings of effective solar cell materials. We employ Raman spectroscopy coupled with computational chemistry to interrogate the electronic structure and optical behaviour of sensitizers for dye-sensitised solar cells. We are developing new ways to probe the dynamics and mechanism of photocurrent generation in polymer solar cells using sensitive ultrafast optical spectroscopy.   Our work is progressing with application of our computational methodology to examine the stabilities of metal complexes of increasing complexity. These studies are aimed at understanding metal complexes immobilised on titania in dye-sensitised solar cells.  Our methodology can also address how the presence of dopants into the standard P3HT, PCBM blend can affect solar cell performance.  To support our computational work we are developing spectroscopic methods (Raman and infrared ) to provide greater utility in studying transient species important to the operation of both dye-sensitised and organic photovoltaic cells.   Work continues on construction, characterization and application of a sensitive transient absorption spectrometer for ultrafast measurements of electronic dynamics in organic semiconductors. Systems of particular interest are blends of organic semiconductors of which are promising materials for organic solar cells, however the methodologies can also be applied to other interesting chemical systems.