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Structure, Chemical Bonding and Thermoelectric Performance of Zn4Sb3 (Abstract/Poster in rivista)

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Structure, Chemical Bonding and Thermoelectric Performance of Zn4Sb3 (Abstract/Poster in rivista) (literal)

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Cargnoni, F.; Bertini, L.; Gatti, C. (2005)
Structure, Chemical Bonding and Thermoelectric Performance of Zn4Sb3
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Thermoelectricity is due to play an important role in todays energy challenges. The ideal thermoelectric material is a phonon glass and electron crystal, i.e. has a low thermal conductivity combined with high electrical conductivity and Seebeck coefficent. Zinc-antimonide, with formal stoichiometry Zn4Sb3, nicely fulfills these requirements, but to explain its unusual combination of properties was not possible because its detailed structure remained for a long time unknown. Now, a crystal structure consistent with the observed mass density has been proposed for the first time by structurally refining single-crystal XRD data, and by analysing powder-synchrotron-radiation diffraction data with a Rietveld-MEM technique. Zn4Sb3 has a regular Sb lattice, while Zn is distributed over several non-equivalent sites with fractional occupancy. To deconvolute the space-time average inherent to XRD we carried out an extensive computational investigation, and we identified the atomistic arrangements through which the system evolves. In this poster, the bonding and atomic properties of these structures are investigated within the formalism of the Quantum Theory of Atoms In Molecules, and contrasted to the proposed Zintl-phase description of Zn4Sb3. Furthermore, band-structure calculations of the electronic transport properties are performed to unravel how the atomic structure relates to the material's thermoelectric performance. (literal)

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