Conversion of light into chemical and electrical energy involves ultrafast non-equilibrium processes that require time-domain modeling, preferably at the atomistic level. The talk will describe the simulation methodology we have been developing for this purpose by combining time-domain density functional theory with nonadiabatic molecular dynamics. The application of the approach will focus on quantum dot solar cells involving a rich variety of processes: charge-phonon elastic and inelastic scattering, Auger energy exchange between electrons and holes, multiple exciton generation and annihilation, and (Auger-assisted) charge transfer from quantum dots into molecular and semiconductor substrates. The emphasis will be placed on the chemical aspects of the photoinduced dynamics, including the role of ligands, defects, dopants and unsaturated chemical bonds.

Quantum dot solar cell materials: Insights from time-domain ab initio studies

248th National Meeting (2014)

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