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Understanding the chemical and physical properties of core/shell nanocrystal quantum dots (QDs) is key for their use in light-emission applications. In this paper, a single-step injection-free scalable synthetic method is applied to prepare high-quality core/shell QDs with emission wavelengths of 544 nm, 601 nm, and 634 nm. X-ray absorption fine structure spectra are used to determine the core/shell structure of CdSe/ZnS quantum dots. Moreover, theoretical XANES spectra calculated by FEFF.8.20 are used to determine the structure of Se and S compounds. The QD samples displayed nearly spherical shapes with diameters of approximately 3.4 ± 0.5 nm (634 nm), 4.5 ± 0.4 nm (601 nm), and 5.5 ± 0.5 nm (544 nm). With XANES results and MS calculations, it is indicated that sphalerite ZnS capped with organic sulfur ligands should be the shell structure. Wurtzite CdSe is the main core structure with a Cd-Se bond length of 2.3 Å without phase shift. This means that different emission wavelengths are only due to the crystal size with single-step injection-free synthesis. Therefore, single-step injection-free synthesis could generate a nearly ideal core/shell structure of CdSe/ZnS QDs capped with an organic sulfur ligand.

The Core/Shell Structure of CdSe/ZnS Quantum Dots Characterized by X-Ray Absorption Fine Spectroscopy