Abstract
We present a density functional theory (DFT) study aimed at understanding the injection and recombination processes that occur at the interface between PbS QDs and TiO2oxide nanoparticles with different morphologies. The calculated injection rates fall in the picosecond timescale in good agreement with the experiments. In addition, our simulations show that the (101) facet of TiO2more favourably accommodates the QD, resulting in stronger electronic couplings and faster electron injections than the (001) surfaces. Despite this, the (101) slab is also more prone to faster electron recombination with the valence band of the QD, which can lead to overall lower injection efficiencies than the (001) surface.
Original language | English |
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Pages (from-to) | 6076-6086 |
Number of pages | 11 |
Journal | Physical Chemistry Chemical Physics |
Volume | 17 |
Issue number | 8 |
DOIs | |
State | Published - Feb 2015 |
Bibliographical note
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