Ultrafast Charge Separation in Carotenoid-Porphyrin-Quinone Molecular Triad, Tetrad and Pentad
A promising approach to generating clean and sustainable energy is artificial photosynthesis, which aims to mimic photosynthesis in plants or bacteria and improve upon its energy conversion efficiency. Charge separation is a key step in artificial photosynthesis, but its mechanism is not yet fully understood. Recent evidence for ultrafast (sub-picosecond) charge separation in a wide variety of organic donor-acceptor materials has revived interest in the topic. Since the timescale of ultrafast charge separation is comparable to typical decoherence timescales, quantum coherent effects may play a significant role in this process. The proposed research will assess the importance of delocalized orbitals and hot excitonic states for charge separation in model systems: a carotenoid-porphyrin-quinone molecular triad, tetrad and pentad. We will employ open system dynamics simulations based on a Markovian master equation with a basis set of delocalized states. Density functional theory (DFT) will be used to calculate Hamiltonian parameters.
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- Major: Chemical Engineering, Mathematics, Materials Science (minor)
- Sponsor: SURF Rose Hills fellow
- Mentor: Birgitta Whaley, Chemistry