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Structural and optoelectronic properties of unsaturated ZnO and ZnS nanoclusters

AuthorsMalloci, Giuliano; Chiodo, Letizia; Rubio, Angel ; Mattoni, Alessandro
Issue Date2012
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry C 116(15): 8741-8746 (2012)
AbstractWe report a systematic computational study of the structural and optoelectronic properties of unsaturated ZnO and ZnS nanoclusters with hexagonal prism structure, as a function of length and diameter. We computed the fundamental gap using density functional theory (DFT) in the framework of the ?SCF scheme and the optical gap by means of time-dependent DFT (TDDFT). We found that all ZnO nanostructures transform from wurtzite to graphitic phase. On the contrary, ZnS nanocrystals with diameters above ∼1 nm are found to transform to a zeolite BCT phase. These different structural properties reflect in a very different size dependence of the electronic and optical properties, with a strong discontinuity for ZnS particles. The correlation between morphology and optoelectronic properties is demonstrated by considering models of saturated clusters preserving the wurtzite phase. We additionally compared DFT/TDDFT results with many-body perturbation theory methods showing a general good agreement among the two techniques for this class of nanocrystals of the two materials. © 2012 American Chemical Society.
Identifiersdoi: 10.1021/jp209756z
issn: 1932-7447
e-issn: 1932-7455
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