The Structure of α-Zn4Sb3:  Ordering of the Phonon-Glass Thermoelectric Material β-Zn4Sb3

Nylén, Johanna; Andersson, Magnus; Lidin, Sven; Häußermann, Ulrich

doi:10.1021/ja044980p

Cited by 145 publications

(159 citation statements)

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“…These results are at variance with an earlier lower estimation [11], obtained by thermal diffusivity, involving a smaller heat capacity, smaller sound velocity and a larger carrier concentration. No abrupt change is seen in the thermal conductivity [10] near 255 K at the order-disorder transition involving Zn atoms [17]. Such a change would be expected if Zn disorder were playing a dominant role in the observed local mode.…”

Section: -2 Axis Model (Ii) or (Iii) Possible Correlations Tomentioning

confidence: 80%

“…This modeling yields that 15% of the atomic degrees of freedom exhibit an Einstein oscillator behavior with energy E r 5:31 meV, and a Debye temperature of 240(2) K for the remaining average phonon contribution. The heat capacity also exhibits the structural transition [17] observed near 255 K. A possible explanation for the Einstein mode can be given by the rattling of Sb dimers. The high temperature limit of the lattice contribution to heat capacity is 3k B per atom and partial contributions reflect percentages in atomic degrees of freedom.…”

mentioning

confidence: 77%

“…Sufficient electronic conductivity follows from a low electronic carrier concentration accompanied by high carrier mobility in this rather covalent material [12]. The structure and precise stoichiometry of Zn 4 Sb 3 has been under debate for decades [13][14][15][16][17][18]. The proposed structures are variants of the Zn 6 Sb 5 unit cell, shown in Fig.…”

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confidence: 99%

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Dumbbell Rattling in Thermoelectric Zinc Antimony

et al. 2007

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Inelastic neutron scattering measurements on thermoelectric Zn 4 Sb 3 reveal a dominant soft local phonon mode at 5.3(1) meV. The form factor of this local mode is characteristic for dumbbells vibrating preferably along the dumbbell axis and can be related to a vibration of Sb dimers along the c axis. The Lorentzian width of the mode corresponds to short phonon lifetimes of 0.39(2) ps and yields an estimate of the thermal conductivity that agrees quantitatively with recent steady state measurements. Heat capacity measurements are consistent with an Einstein mode model describing the local Sb-dimer rattling mode with an Einstein temperature of 62(1) K. Our study suggests that soft localized phonon modes in crystalline solids are not restricted to cagelike structures and are likely to be a universal feature of good thermoelectric materials.

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Section: -2 Axis Model (Ii) or (Iii) Possible Correlations Tomentioning

confidence: 80%

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confidence: 77%

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Dumbbell Rattling in Thermoelectric Zinc Antimony

et al. 2007

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“…16- 18 The term transition metal Zintl phase is another distinction used in the literature to describe transition metal containing compounds that are isostructural to main group metalloid containing Zintl compounds 14- 16 or, in some cases, new transition metal containing structures where the Zintl formulism provides insight into the electronic structure and bonding. [22][23][24][25][26] In a Zintl phase the Zintl anions (or transition metal-Zintl ions) provide the "electron-crystal" electronic structure through the covalently bonded network of complex anions or metalloids. Fig.…”

Section: Zintl Phasesmentioning

confidence: 99%

Zintl phases for thermoelectric devices

2007

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By converting waste heat into electricity and improving the efficiency of refrigeration systems, thermoelectric devices could play a significant role in solving today's energy problems. Increasing the thermoelectric efficiency (as measured by the thermoelectric material's figure-of-merit, zT) is critical to the development of this technology. Complex Zintl phases, in particular, make ideal candidates for thermoelectric materials because the necessary "electron-crystal, phonon-glass" properties can be engineered with an understanding of the Zintl chemistry. A recent example is the discovery that Yb 14 MnSb 11 , a transition metal Zintl compound, has twice the zT as the material currently in use at NASA. This perspective outlines a strategy to discover new high zT materials in Zintl phases, and presents results pointing towards the success of this approach.

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“…X-ray diffraction studies show an R-centered hexagonal unit cell for ␤-Zn 4 Sb 3 above 250 K, which changes into a C-centered monoclinic unit cell for ␣-Zn 4 Sb 3 below the transition temperature T 1 . 8 This research focuses on the elastic and thermal transport properties related to the lower temperature ␣ to ␤ phase transition at T 1 Ϸ 250 K.…”

Section: Introductionmentioning

confidence: 99%

Effect of disorder on the thermal transport and elastic properties in thermoelectricZn4Sb3

et al. 2006

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Zn 4 Sb 3 undergoes a phase transition from ␣ to ␤ phase at T 1 Ϸ 250 K. The high temperature ␤-Zn 4 Sb 3 phase has been widely investigated as a potential state-of-the-art thermoelectric ͑TE͒ material, due to its remarkably low thermal conductivity. We have performed electronic and thermal transport measurements exploring the structural phase transition at 250 K. The ␣ to ␤ phase transition manifests itself by anomalies in the resistivity, thermopower, and specific heat at 250 K as well as by a reduction in the thermal conductivity as Zn 4 Sb 3 changes phase from the ordered ␣ to the disordered ␤-phase. Moreover, measurements of the elastic constants using resonant ultrasound spectroscopy ͑RUS͒ reveal a dramatic softening at the order-disorder transition upon warming. These measurements provide further evidence that the remarkable thermoelectric properties of ␤-Zn 4 Sb 3 are tied to the disorder in the crystal structure.

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The Structure of α-Zn₄Sb₃: Ordering of the Phonon-Glass Thermoelectric Material β-Zn₄Sb₃

Cited by 145 publications

References 9 publications

Dumbbell Rattling in Thermoelectric Zinc Antimony

Dumbbell Rattling in Thermoelectric Zinc Antimony

Zintl phases for thermoelectric devices

Effect of disorder on the thermal transport and elastic properties in thermoelectricZn4Sb3

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