Electronic structure of Ba-Ga-Ge-Si Type I Clathrates: A Ge and Ga K-Edge Study

Published

November 9, 2012

Author(s)

Winnie Wong-Ng, Azzam Mansour, Joshua Martin, George S. Nolas

Abstract

XANES spectroscopy was successfully used to study changes in the density of unoccupied states for silicon substituted Ba8Ga16Ge30-xSix type I clathrates. Partial density of unoccupied states with p character is modified for both Ga and Ge upon Si substitution with the greatest changes occurring for the sample with the highest power factor (S2σ, where S is the Seebeck coefficient, σ the electrical conductivity). Our experimental results provide a strong correlation with computational results based on density functional theory, indicating that a series of pertinent electronic states are modified by Si p states. This suggests that an increase in the electron density near the Fermi level for an optimal Si substitution leads to an increase in the Seebeck coefficient and consequently in the power factor, according to the Mott relation. Understanding the underlying physics of this structure-property relationship could indicate additional routes for tuning the electronic properties of these materials for thermoelectric applications.

Citation

Journal of Physics: Condensed Matter

Volume

24

Issue

48

Pub Type

Journals

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Keywords

XANES, Type I clathrate, thermoelectric material, Ba8Ga16Ge30-xSix, Seebeck coefficient, Ge and Ga K-edge

Citation

Wong-Ng, W. , Mansour, A. , Martin, J. and Nolas, G. (2012), Electronic structure of Ba-Ga-Ge-Si Type I Clathrates: A Ge and Ga K-Edge Study, Journal of Physics: Condensed Matter, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=909750 (Accessed October 11, 2025)