The localization of electronic excitations to molecule-sized defects on the surfaces of nanoparticles often precedes non-radiative decay, the fundamental process that converts electronic energy to heat and thus undermines the function of many optoelectronic devices.  The exact mechanism of such decay is both challenging to observe experimentally and to predict theoretically.  By application of multireference quantum chemical methods and nonadiabatic molecular dynamics simulations to molecule-sized cluster models of oxygen containing defects on the silicon surface, we have been able to identify defects with a propensity for non-radiative decay.  These results suggest that certain defects selectively quench excitations in smaller nanoparticles, thus contributing to the size-insensitive nature of the ensemble photoluminescence of oxidized silicon nanocrystals.

Modeling �picoparticles� to understand non-radiative decay in nanoparticles

247th National Meeting (2014)

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