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Effect of Structural Modification on the Quantum-Size Effect in II-VI Semiconducting Nanocrystals

Viswanatha, Ranjani and Sarma, DD (2009) Effect of Structural Modification on the Quantum-Size Effect in II-VI Semiconducting Nanocrystals. In: Chemistry - An Asian Journal, 4 (6). pp. 904-909.

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Official URL: http://www3.interscience.wiley.com/journal/1223808...


The electronic structure of group II-VI semiconductors in the stable wurtzite form is analyzed using state-of-the-art ab initio approaches to extract a simple and chemically transparent tight-binding model. This model can be used to understand the variation in the bandgap with size, for nanoclusters of these compounds. Results complement similar information already available for same systems in the zinc blende structure. A comparison with all available experimental data on quantum size effects in group II-VI semiconductor nanoclusters establishes a remarkable agreement between theory and experiment in both structure types, thereby verifying the predictive ability of our approach. The significant dependence of the quantum size effect on the structure type suggests that the experimental bandgap change at a given size compared to the bulk bandgap, may be used to indicate the structural form of the nanoclusters, particularly in the small size limit, where broadening of diffraction features often make it difficult to unambiguously determine the structure.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to John Wiley and Sons.
Keywords: ab initio calculations;electronic structure;nanocrystal;quantum chemistry;semiconductors.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Depositing User: Id for Latest eprints
Date Deposited: 15 Jul 2009 06:36
Last Modified: 15 Jul 2009 06:36
URI: http://eprints.iisc.ac.in/id/eprint/21135

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