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Updated: May 21, 2026

Fabrication and Optimization of Type II Silicon Clathrate Films
Published on: October 14, 2025
Type-I clathrate Ba8Ni(x)Si(46-x): phase relations, crystal chemistry and thermoelectric properties
M Falmbigl1, M X Chen, A Grytsiv
1Institute of Physical Chemistry, University of Vienna, Waehringerstrasse 42, A-1090 Wien, Austria.
Abstract:
The phase relations, crystal structure and thermoelectric properties of the type-I solid solution Ba(8)Ni(x)Si(46-x) were investigated. Based on X-ray diffraction, differential thermal analysis and electron probe microanalysis data, a partial phase diagram was constructed for the Si-rich part of ternary system Ba-Ni-Si at 800 °C. The solubility range of Ni in the clathrate-I phase at 800 °C was determined (2.9 ≤x≤ 3.8) and thermoelectric properties, namely electrical resistivity, Seebeck-coefficient and thermal conductivity, were measured in the temperature range from 300 to 850 K. A shift of the thermoelectric properties from a predominantly metallic to a more semiconducting behavior was observed for an increasing Ni-content. Density functional calculations revealed a significant decrease of the gap width in the density of states induced by the incorporation of Ni. Electrical resistivity and Seebeck coefficients for Ba(8)Ni(x)Si(46-x) with 3.3 ≤x≤ 3.8 have been modeled within the rigid band approximation.
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