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Solid Solution Yb2-CaCdSb2: Structure, Thermoelectric Properties, and Quality Factor.

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This study explores Yb2-ACdS2 solid solutions for thermoelectric applications. The Yb1.7Ca0.3CdSb2 composition shows exceptionally low thermal conductivity and high Seebeck coefficients, indicating promising thermoelectric potential.

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Area of Science:

  • Materials Science
  • Solid-state Chemistry
  • Condensed Matter Physics

Background:

  • Solid solutions of Yb2-ACdS2 (A = Ca, Sr, Eu; x ≤ 1) are investigated for their thermoelectric properties.
  • Yb2CdSb2 and Ca2CdSb2 exhibit different crystal structures (polar Cmc21 and centrosymmetric Pnma, respectively).
  • The structural transition and properties of Yb2-CaCdSb2 (x = 0-1) were studied.

Purpose of the Study:

  • To elucidate the structural transition between Yb2CdSb2 and Ca2CdSb2 structure types in Yb2-CaCdSb2 solid solutions.
  • To investigate the thermoelectric properties of Yb2-CaCdSb2 (x ≤ 1) polycrystalline samples.
  • To understand the factors contributing to low thermal conductivity and high Seebeck coefficients.

Main Methods:

  • Single-crystal X-ray diffraction to study structural transitions.
  • Measurement of thermoelectric properties (Seebeck coefficient, thermal conductivity) from 300 to 525 K.
  • First-principles calculations to analyze thermal conductivity mechanisms.

Main Results:

  • For x ≤ 1, Yb2-CaCdSb2 structures remain in the polar Cmc21 space group, with positional disorder observed as Ca content increases.
  • Polycrystalline samples exhibit extremely low lattice thermal conductivity (0.3-0.4 W/m·K) and high Seebeck coefficients (100-180 μV/K).
  • First-principles calculations confirm a minimum in thermal conductivity at x = 0.3, attributed to acoustic phonon confinement and optical phonon scattering.

Conclusions:

  • The Yb2-CaCdSb2 solid solutions demonstrate excellent thermoelectric potential due to suppressed thermal conductivity.
  • The Yb1.7A0.3CdSb2 (A = Ca, Sr, Eu) series suggests potential for further optimization, particularly the Eu series.
  • Compositions with x = 0.3 yield the highest thermoelectric figure of merit (zT) by balancing electronic properties and thermal conductivity.