Phonon Scattering Mechanism in Thermoelectric Materials Revised via Resonant X-ray Dynamical Diffraction

Abstract

Engineering of thermoelectric materials requires an understanding of thermal conduction by lattice and electronic degrees of freedom. Filled skutterudites denote a large family of materials suitable for thermoelectric applications where reduced lattice thermal conduction attributed to localized low-frequency vibrations (rattling) of filler cations inside large cages of the structure. In this work, a multi-wavelength method of exploiting X-ray dynamical diffraction in single crystals of CeFe${}_4$P${}_{12}$ is presented and applied to resolve the atomic amplitudes of vibrations. The results suggest that the vibrational dynamics of the whole filler-cage system is the actual active mechanism behind the optimization of thermoelectric properties.

arXiv comment14 pages, 4 figures

References in corpus (7)

• Unusual behaviors in the transport properties of REFe${}_4$P${}_{12}$ (RE: La, Ce, Pr, and Nd)
• Analytical Models of Phonon-Point Defect Scattering
• Uncertainty Quantification in First-Principles Predictions of Harmonic Vibrational Frequencies of Molecules and Molecular Complexes
• Electronic structure of semiconducting CeFe${}_4$P${}_{12}$: Strong hybridization and relevance of single-impurity Anderson model
• Collapse of the $G{d}^{3+}$ ESR fine structure throughout the coherent temperature of the Gd-doped Kondo Semiconductor $CeF{e}_4{P}_{12}$
• Thermally activated exchange narrowing of the Gd3+ ESR fine structure in a single crystal of Ce1-xGdxFe4P12 (x = 0.001) skutterudite
• Energy conservation in approximated solutions of multiple beam scattering problems

Cited by in corpus (1)

• Vibrational and structural properties of the $R$Fe${}_4$Sb${}_{12}$ ($R=$Na, K, Ca, Sr, Ba) filled skutterudites