Preparation and thermoelectric properties of some phosphide skutterudite compounds

Watcharapasorn, Anucha; DeMattei, R.C.; Feigelson, Robert S.; Caillat, T.; Borshchevsky, A.; Snyder, G. Jeffrey; Fleurial, J. P.

doi:10.1063/1.371635

Cited by 55 publications

(35 citation statements)

References 29 publications

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“…Samples of CoP 3 and LaFe 4 P 12 were synthesized using a tin-flux technique, 25 while the CoAs 3 , CoSb 3 , and NiP 3 were synthesized by direct reaction of the constituent elements in sealed and evacuated silica tubes. Thin areas for TEM studies were obtained by crushing the samples in an agate mortar and then deposited on a carbon film suspended on a copper grid.…”

Section: Experimental Procedures and Data Analysismentioning

confidence: 99%

Transition metald-band occupancy in skutterudites studied by electron energy-loss spectroscopy

et al. 2007

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The transition-metal 3d occupancy of a series of thermoelectric skutterudites is investigated using electron energy-loss spectroscopy. We find that bonding causes an emptying of the 3d states in the binary skutterudites CoP 3 , CoAs 3 , CoSb 3 , and NiP 3 , while compared to the pure Fe the 3d occupancy in LaFe 4 P 12 is significantly increased, consistent with the idea that each interstitial La atom ͑rattler͒ donates three electrons to compensate for missing valence electron of Fe as compared to Co. These experimental results are in agreement with previous models suggesting a predominantly covalent bonding between transition metal and pnictogen atoms in skutterudites, and provide evidence of charge transfer from La to the Fe-P complex in LaFe 4 P 12 .

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Section: Experimental Procedures and Data Analysismentioning

confidence: 99%

Transition metald-band occupancy in skutterudites studied by electron energy-loss spectroscopy

et al. 2007

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“…23,24 In the present study, we reveal a potential class of highperformance TE materials with enhanced electrical properties from this screening: metal phosphides (MPs). Although MPs are known to be stable and have excellent electronic properties [25][26][27][28] and therefore are of interest for PV/optoelectronics, 29 they are less frequently considered as potential TEs due to their expected high thermal conductivity. For instance, phosphide skutterudites (e.g.…”

Section: Introductionmentioning

confidence: 99%

Metal phosphides as potential thermoelectric materials

et al. 2017

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There still exists a crucial need for new thermoelectric materials to efficiently recover waste heat as electrical energy. Although metal phosphides are stable and can exhibit excellent electronic properties, they have traditionally been overlooked as thermoelectrics due to expectations of displaying high thermal conductivity. Based on high-throughput computational screening of the electronic properties of over 48 000 inorganic compounds, we find that several metal phosphides offer considerable promise as thermoelectric materials, with excellent potential electronic properties (e.g. due to multiple valley degeneracy). In addition to the electronic band structure, the phonon dispersion curves of various metal phosphides were computed indicating low-frequency acoustic modes that could lead to low thermal conductivity. Several metal phosphides exhibit promising thermoelectric properties. The computed electronic and thermal properties were compared to experiments to test the reliability of the calculations indicating that the predicted thermoelectric properties are semi-quantitative. As a complete experimental study of the thermoelectric properties in MPs, cubic-NiP 2 was synthesized and the low predicted lattice thermal conductivity (B1.2 W m À1 K À1 at 700 K) was confirmed. The computed Seebeck coefficient is in agreement with experiments over a range of temperatures and the phononic dispersion curve of c-NiP 2 is consistent with the experimental heat capacity. The predicted high thermoelectric performance in several metal phosphides and the low thermal conductivity measured in NiP 2 encourage further investigations of thermoelectric properties of metal phosphides.

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“…[1][2][3][4][5][6][7][8][9][10][11] These compounds exhibit cubic crystal structures, with space group Im3 and general formula ( MX 3 , where M is a transition metal (Co, Fe, Ir, Rh) occupying site 8c and X ¼ P, As or Sb (site 24 g). The symbol ( represents a vacancy (situated into a cage formed by the atoms in the 8c and 24 g sites), which can be empty or partially occupied by alkaline earth or lanthanide ions.…”

Section: Introductionmentioning

confidence: 99%

“…The symbol ( represents a vacancy (situated into a cage formed by the atoms in the 8c and 24 g sites), which can be empty or partially occupied by alkaline earth or lanthanide ions. [3][4][5] To be a useful thermoelectric material, it must have a large thermoelectric figure of merit, defined as ZT ¼ a 2 T=qk, where a is the Seebeck coefficient, q is the electrical resistivity, k is the thermal conductivity, and T is the absolute temperature. Relatively large ZT values, around 2.5 at room temperature, have been obtained for nanostructured thermoelectric materials.…”

Section: Introductionmentioning

confidence: 99%

“…6 By filling the cages in the skutterudite structure with elements that are loosely bound to the framework and are able to rattle around the equilibrium position, one have an efficient phonon-scattering mechanism that reduces significantly the lattice thermal conductivity, thus increasing the figure of merit. [5][6][7][8][9]12 Recently, a kind of self-insertion reaction induced by high pressure was observed for the compound CoSb 3 . 10,11 In fact, at room temperature and above about 20 GPa, cobalt antimonide undergoes an irreversible isosymmetric transition to a phase with molar volume at ambient pressure greater than that of pristine CoSb 3 .…”

Section: Introductionmentioning

confidence: 99%

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Antimony desinsertion reaction from SbxCoSb3−x

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et al. 2011

Journal of Applied Physics

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Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: The case of the halide ions F−, Cl−, and Br− J. Chem. Phys. 136, 044509 (2012) Structure, energetics, and reactions of alkali tetramers J. Chem. Phys. 136, 014306 (2012) Influence of solute-solvent coordination on the orientational relaxation of ion assemblies in polar solvents J. Chem. Phys. 136, 014501 (2012) Theoretical study of the aqueous solvation of HgCl2: Monte Carlo simulations using second-order Moller-Plessetderived flexible polarizable interaction potentials J. Chem. Phys. 136, 014502 (2012) A two-dimensional-reference interaction site model theory for solvation structure near solid-liquid interface

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Preparation and thermoelectric properties of some phosphide skutterudite compounds

Cited by 55 publications

References 29 publications

Transition metald-band occupancy in skutterudites studied by electron energy-loss spectroscopy

Transition metald-band occupancy in skutterudites studied by electron energy-loss spectroscopy

Metal phosphides as potential thermoelectric materials

Antimony desinsertion reaction from SbxCoSb3−x

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