Tolerance of Intrinsic Defects in PbS Quantum Dots

Danylo Zherebetskyy, Yingjie Zhang, Miquel Salmeron, Lin Wang Wang

Research output: Contribution to journalArticlepeer-review


Colloidal quantum dots exhibit various defects and deviations from ideal structures due to kinetic processes, although their band gap frequently remains open and clean. In this Letter, we computationally investigate intrinsic defects in a real-size PbS quantum dot passivated with realistic Cl-ligands. We show that the colloidal intrinsic defects are ionic in nature. Unlike previous computational results, we find that even nonideal, atomically nonstoichiometric quantum dots have a clean band gap without in-gap-states provided that quantum dots satisfy electronic stoichiometry.

Original languageEnglish (US)
Pages (from-to)4711-4716
Number of pages6
JournalJournal of Physical Chemistry Letters
Issue number23
StatePublished - Dec 3 2015
Externally publishedYes


  • density functional theory
  • in-gap states
  • quantum dot defects
  • stoichiometry

ASJC Scopus subject areas

  • General Materials Science
  • Physical and Theoretical Chemistry


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