Dynamic Trap Formation and Elimination in Colloidal Quantum Dots

O. Voznyy, S. M. Thon, A. H. Ip, E. H. Sargent

Research output: Contribution to journalArticlepeer-review

112 Scopus citations


Using first-principles simulations on PbS and CdSe colloidal quantum dots, we find that surface defects form in response to electronic doping and charging of the nanoparticles. We show that electronic trap states in nanocrystals are dynamic entities, in contrast with the conventional picture wherein traps are viewed as stable electronic states that can be filled or emptied, but not created or destroyed. These traps arise from the formation or breaking of atomic dimers at the nanoparticle surface. The dimers' energy levels can reside within the bandgap, in which case a trap is formed. Fortunately, we are also able to identify a number of shallow-electron-affinity cations that stabilize the surface, working to counter dynamic trap formation and allowing for trap-free doping. © 2013 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)987-992
Number of pages6
JournalThe Journal of Physical Chemistry Letters
Issue number6
StatePublished - Mar 11 2013
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): KUS-11-009-21
Acknowledgements: This publication is based in part on work supported by Award KUS-11-009-21, made by King Abdullah University of Science and Technology (KAUST), by the Ontario Research Fund Research Excellence Program, and by the Natural Sciences and Engineering Research Council (NSERC) of Canada. Computations were performed on the GPC supercomputer at the SciNet HPC Consortium.44 SciNet is funded by the Canada Foundation for Innovation under the auspices of Compute Canada, the Government of Ontario, the Ontario Research Fund - Research Excellence, and the University of Toronto.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.


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