Tolerance of Intrinsic Defects in PbS Quantum Dots

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• 作者：Danylo Zherebetskyy ; Yingjie Zhang ; Miquel Salmeron ; Lin-Wang Wang
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2015
• 出版时间：December 3, 2015
• 年：2015
• 卷：6
• 期：23
• 页码：4711-4716
• 全文大小：440K
• ISSN：1948-7185

文摘

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.