Tuning Electron-Phonon Interactions in Nanocrystals through Surface Termination

Nuri Yazdani, Deniz Bozyigit, Kantawong Vuttivorakulchai, Mathieu Luisier, Ivan Infante, Vanessa Wood*

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review


We perform ab initio molecular dynamics on experimentally relevant-sized lead sulfide (PbS) nanocrystals (NCs) constructed with thiol or Cl, Br, and I anion surfaces to determine their vibrational and dynamic electronic structure. We show that electron-phonon interactions can explain the large thermal broadening and fast carrier cooling rates experimentally observed in Pb-chalcogenide NCs. Furthermore, our simulations reveal that electron-phonon interactions are suppressed in halide-terminated NCs due to reduction of both the thermal displacement of surface atoms and the spatial overlap of the charge carriers with these large atomic vibrations. This work shows how surface engineering, guided by simulations, can be used to systematically control carrier dynamics.

Original languageEnglish
Pages (from-to)2233-2242
Number of pages10
JournalNano Letters
Issue number4
Early online date2 Mar 2018
Publication statusPublished - 11 Apr 2018


  • carrier cooling
  • electron-phonon coupling
  • Nanocrystals
  • phonons
  • quantum dots
  • thermal broadening


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