Solar energy applications require understanding of dynamical response of novel materials on nanometer scale. Our state-of-the-art non-adiabatic molecular dynamics techniques, implemented within time-dependent density functional theory, allow us to model such response at the atomistic level and in real time. The talk will focus on exciton generation, relaxation and fission in semiconductor quantum dots (QDs) and photoinitiated charge transfer at molecule/bulk interfaces. QDs are quasi-zero dimensional structures with a unique combination of molecular and bulk properties. They exhibit new physical phenomena, including phonon bottleneck and multiple exciton generation, with the potential to increase solar cell efficiency. Our simulations provide a unifying description of quantum dynamics on nanometer scale, resolve highly debated issues, and generate theoretical guidelines for development of novel systems for energy harvesting and storage.

Quantum dots for solar energy harvesting:  Artificial atoms, molecules, or small pieces of bulk?

243rd National Meeting (2012)

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