Professor Wayne Gladfelter

This group's current project involves the use of computational methods to evaluate the ground and excited states of molecular dyes that may be valuable for photovoltaics. The joint proposal (David Blank in Chemistry is the PI, Ted Pappenfus in Chemistry and Biochemistry, UMN Morris and this PI are co-PIs) submitted to the NSF focuses on the design molecules capable of singlet fission and photon upconversion, both of which have the potential to increase photovoltaic efficiency. Singlet fission involves the combination of a dye molecule in the singlet excited state combining with one in the ground state to produce two molecules in the triplet excited state. Photon upconversion is related to the reverse of this process and provides a mechanism to convert low energy photons into photons that have sufficient energy to be absorbed by a photovoltaic device. Both processes have rigorous energy requirements, and computational methods are invaluable for predicting whether the ground and excited energies of a given structure are likely to lead to singlet fission or photon upconversion. The computational studies make use of Gaussian.