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Computational study of the optical properties of ZnS nanoparticles

Published online by Cambridge University Press:  18 March 2015

M. M. Sigalas
M. M. Sigalas*
Affiliation:
Department of Materials Science, University of Patras, Patra 26500, Greece
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Abstract

Using the density functional theory (DFT) and time dependent DFT, within the generalized gradient approximation (GGA), the electronic and optical properties of stoichiometric (ZnS)n nanoparticles (NP) were calculated. The dependence of the gap on the size (n) of the nanoparticle will be presented. The effect of replacing S atoms with P, Se or Te atoms in the (ZnS)n nanoparticles and its influence in the gap will be also shown.

Keywords

electronic structurenanostructureoptical properties
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1738: Symposium V – Sustainable Solar-Energy Conversion Using Earth-Abundant Materials , 2015 , mrsf14-1738-v07-02
Copyright
Copyright © Materials Research Society 2015 

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References

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