Quantum Confinement in CdTe Quantum Dots: Investigation through Cyclic Voltammetry Supported by Density Functional Theory (DFT)

• Published in: Journal of physical chemistry. C Vol. 115; no. 14; pp. 6243 - 6249
• Main Authors: Haram, Santosh K, Kshirsagar, Anjali, Gujarathi, Yogini D, Ingole, Pravin P, Nene, Omkar A, Markad, Ganesh B, Nanavati, Sachin P
• Format: Journal Article
• Language: English
• Published: American Chemical Society 14-04-2011
• Subjects: C: Nanops and Nanostructures
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/jp111463f

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.