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Quantum Confinement In CdTe Quantum Dots: Investigation Through Cyclic Voltammetry Supported By Density Functional Theory (DFT)

S. Haram, A. Kshirsagar, Yogini D. Gujarathi, Pravin P Ingole, Omkar A. Nene, Ganesh B Markad, S. Nanavati
Published 2011 · Chemistry

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Cyclic voltammetry has been used as a tool to study the quantum confinement in oleic acid stabilized CdTe quantum dot dispersions. The band structure parameters, conduction band edge, valence band edge, and quasi-particle gap, have been estimated as a function of quantum dot size, ranging from ca. 2.4 to 4.7 nm and compared with the corresponding UV−vis data. To support the experimental results, density functional theory (DFT) based calculations have been performed for passivated nonstoichiometric CdmTen (m≠n) clusters, using the projector augmented wave method. The computed HOMO−LUMO positions and their energy separations have been found to be in good agreement with the values obtained from UV−vis spectroscopy and cyclic voltammetry.
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