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Well‐defined density functional theory (DFT) calculations are performed as the first exploratory study for the atomic and electronic mechanism of defect mediated morphology and optical properties of CdnSen (n = 3, 10, 13, and 33) quantum dots (QDs) in inorganic amorphous matrix. The intrinsic defects of pristine CdSe QDs, and the interfacial defects between the QDs and surrounding amorphous matrix,...
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