Computational studies can be an economical approach to model many scientific experiments. When parameters are set, results from this type of study can save time and resources. Additionally, results from this type of study may act as a guide away from potential research pitfalls or introduce new areas of study in a relatively short amount of time. In this study, we evaluated charge transfer between a modified diad molecule in a photovoltaic process. Photovoltaics is the process of converting light energy into electrical energy using some conducting material. The diad in this experiment includes a porphyrin, light absorbing, donor molecule affinity should increase as donor and acceptor are placed in closer proximity. Also, the addition of an electropositive component to the donor is expected to result in an even stronger effect as less energy for the process is required. Specifically, for this experiment, a larger photovoltaic effect is expected with the addition of (d) block metals to the porphyrin donor and with the conformation change of the diad is from and open to an overlapped state. Finally, an evaluation of the energy states in each case should identify the most optimal wavelength of light and metal to be used.

Computational study of porphyrin-fullerene charge transfer diads

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