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Journal of Structural Chemistry

2016 year, number 5

Synthesis and Simulation of the Structure of ZnS Based Quantum Dots

A.N. Kravtsova, I.A. Pankin, A.P. Budnik, V.V. Butova, T.A. Lastovina, A.V. Soldatov
International Research Center "Intellectual Materials", Rostov-on-Don, Russia
Keywords: квантовые точки, сульфид цинка, микроволновый синтез, поверхностно-активные вещества, атомная и электронная структура, компьютерное моделирование, XANES спектроскопия, quantum dots, zinc sulfide, microwave synthesis, surfactants, atomic and electronic structure, computer simulation, XANES spectroscopy


Quantum dots (QDs) of zinc sulfide are synthesized by a microwave method in an aqueous medium using sodium dioctyl sulfosuccinate (DS) or 4,4¢-bipyridine (BP). Based on the analysis of X-ray diffraction profiles the conclusion is drawn that QDs obtained have a structure of cubic zinc blende with an average particle size of 5.6 nm for the ZnSDS sample and 4.8 nm for ZnSBP. Transmission electron microscopy images show the presence of spherical aggregates of particles only for ZnSDS. IR data indicate the presence of sulfate ions in both samples; DS remains in the sample, facilitating the QD agglomeration, while BP is effectively washed out. From the optical diffusion scattering spectra the band gap is estimated, which turns out to be larger than the expected one due to the presence of elemental sulfur in the samples and partial oxidation of the QD surface. The QD structure based on ZnS particles is also modeled in the work. The possibility to employ X-ray absorption near-edge spectroscopy for the verification of atomic structural parameters around zinc sites in QDs based on zinc sulfide is demonstrated.