期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 6, 期 23, 页码 4711-4716出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.5b02202
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资金
- Office of Science, the Office of Basic Energy Sciences, Materials Sciences and Engineering Division of the U.S. Department of Energy (DOE) through the organic/inorganic nanocomposite program [DE-AC02-05CH11231]
- Office of Science of the DOE [DE-AC02-05CH11231, DE-AC05-00OR22725]
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.
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