Tolerance of Intrinsic Defects in PbS Quantum Dots

作者：Zherebetskyy Danylo; Zhang Yingjie; Salmeron Miguel; Wang Lin Wang^*

来源：Journal of Physical Chemistry Letters, 2015, 6(23): 4711-4716.

DOI：10.1021/acs.jpclett.5b02202

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.

• 出版日期2015-12-3