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Issue 28, 2012
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Size- and shape-dependent phase transformations in wurtzite ZnS nanostructures

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Abstract

This paper describes the equilibrium morphologies of zinc sulfide nanoparticles in the wurtzite phase as a function of size, determined using ab initio Density Functional Theory (DFT) simulations and a shape-dependent thermodynamic model predicting the Gibbs free energy of a nanoparticle. We investigate the relative stabilities of a variety of nanoparticle shapes based on the wurtzite structure and show how the aspect ratio of wurtzite nanorods moderates the size-dependent phase transformation to the zinc blende phase. We find that while wurtzite nanoparticles are thermodynamically unstable with respect to the low energy rhombic dodecahedron morphology in the zinc blende phase at all sizes, shape- and size-dependent phase transformations occur when other zinc blende morphologies are present. Despite popular synthesis of zinc sulphide nanoparticles in the wurtzite phase, an in-depth thermodynamic study relating to the relative stability of wurtzite shapes and comparison with the zinc blende phase does not exist. Therefore this is the first thermodynamic study describing how shape can determine the solid phase of zinc sulfide nanostructures, which will be of critical importance to experimental applications of nanostructured zinc sulfide, where phase and shape determines properties.

Graphical abstract: Size- and shape-dependent phase transformations in wurtzite ZnS nanostructures

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Publication details

The article was received on 21 Feb 2012, accepted on 25 May 2012 and first published on 22 Jun 2012


Article type: Paper
DOI: 10.1039/C2CP40530J
Citation: Phys. Chem. Chem. Phys., 2012,14, 9871-9879
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    Size- and shape-dependent phase transformations in wurtzite ZnS nanostructures

    C. A. Feigl, A. S. Barnard and S. P. Russo, Phys. Chem. Chem. Phys., 2012, 14, 9871
    DOI: 10.1039/C2CP40530J

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