Crystal structure of Cu12Sb4S13. The CuS3 triangle is emphasized in this figure.
Temperature dependence of dimensionless thermoelectric figure of merit ZT on heating process for x = 0 (gray circle), 0.5 (black circle), 1.0 (gray square), 1.5(black square), and 2.0 (triangle) samples of Cu12− x Ni x Sb4S13. For x = 2.0, the gray and black triangle show the data on first and second measurements, respectively. The vertical bar for x = 0 and 1.5 shows 10% measurement uncertainty of the ZT data.
Rietveld refinement result of x-ray diffraction pattern at 300 K for annealed specimens of Cu12− x Ni x Sb4S13 (x = 1.0). Reliability factors based on Bragg intensities, RI, and weighted profile, Rwp, of the analysis are 2.63 and 4.63%, respectively. The refined crystallographic information is listed in Table I .
(a) Temperature dependence of equivalent isotropic ADP for all atoms of Cu12− x Ni x Sb4S13 (x = 1.0). The is a weighted averaged for the atoms aside from Cu(2). (b) The temperature dependence of anisotropic ADP , and U 33 for the Cu(2) of the x = 1.0. In (a) and (b), dashed and solid lines, respectively, show a visual guide and a fitting the data.
(a) Schematic showing thermal ellipsoids of atoms for Cu12Sb4S13. The CuS3 triangle and SbS3 pyramid are emphasized in this figure. The box shown in gray solid lines represents a unit cell edge. (b) Thermal ellipsoid of Cu(2) at (0, 0, Z). Here, x, y, and z respectively denote the crystal axes; the and axes stand for x + y and −x + y directions.
Temperature dependence of (a) electrical resistivity ρ, (b) thermopower S, and (c) thermal conductivity κ for Cu12− x Ni x Sb4S13 (x = 0−2.0). For x = 2.0, measurements were performed twice to diminish thermal hysteresis of the data. Lattice thermal conductivity on the heating process is shown in (c).
Ni composition x dependence of power factor PF at 665 K and Hall coefficient at 300 K for Cu12− x Ni x Sb4S13 (x = 0−2.0).
Dimensionless thermoelectric figures of merit ZT for Cu12− x Ni x Sb4S13 (x = 0 and 1.5) compared with those for p-type Pb-free sulfides. 6,7,10 Dotted and solid lines, respectively, present data for mother sulfides and their improved materials.
Crystallographic information at 300 K for annealed specimen of Cu12− x Ni x Sb4S13 (x = 1.0). Lattice parameter is 10.31894(7) Å. Occupancy, atomic coordination, equivalent isotropic ADP , and anisotropic ADP Uij are listed.
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