Stability and thermoelectric properties of transition metal silicides from first principles calculations

Details Stability and thermoelectric properties of transition metal silicides from first principles calculations Stability and thermoelectric properties of transition metal silicides from first principles calculations

2011-11-02

arxiv.org/abs/1111.0527v1

Journal of Electronic Materials 40, 597 (2011)

Physics

Condensed Matter

Materials Science

TMS 2011 conference

Scientific paper

We report an ab-initio study of the stability and electronic properties of transition metal silicides in order to study their potential for high temperature thermoelectric applications. We focus on the family M5Si3 (M = Ta, W) which is stable up to about 2000 {\deg}C. We first investigate the structural stability of the two compounds and then determine the thermopower of the equilibrium structure using the electronic density of states and Mott's law. We find that W5Si3 has a relatively large thermopower but probably not sufficient enough for thermoelectric applications.

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