Charge Transfer Dynamics, Excited State Energetics, and Organic Photovoltaics
Seminar | April 11 | 4-5 p.m. | Pitzer Auditorium, 120 Latimer Hall
Designing molecular materials for use as organic photovoltaics, molecular electronics, and photocata-lysts is a multifaceted challenge requiring a detailed understanding of both the excited state energetics and the dynamics of charge and energy transfer. We address the dynamic challenge by developing new methods based on the path integral formulation of quantum mechanics that are uniquely suited to the simulation of photo-initiated excited state dynamics in the condensed phase. We then tackle the characterization of the ex-cited state manifold in molecular systems using a combination of high-level electronic structure methods to accurately calculate excited state energies, normal mode analysis to quantify vibronic couplings, and novel orbital analyses to uncover structure-spectrum correlations.
In this talk, we focus on one target application: designing chromophores that exhibit ultrafast Singlet Fission (SF), a phenomenon that has the potential to significantly increase organic solar cell efficiency. We investigate SF in non-bonded and covalently bonded pentacene dimers: we uncover two distinct mechanistic pathways for ultrafast SF and we identify molecular geometries and bonding motifs that can be modified to enhance efficiency in each case. Finally, we combine the insights obtained from our theoretical inves-tigations to generate a priori design principles for next-generation SF chromophores, and working with experimental collaborators, we verify them.
Light refreshments at The Coffee Lab at 3:50pm