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

P. Jund; X. Tao; R. Viennois; C. Colinet; J. -C. Tedenac

doi:10.1007/s11664-010-1466-z

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

Materials Science 2015-06-03 v1

Authors: P. Jund , X. Tao , R. Viennois , C. Colinet , J. -C. Tedenac

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Abstract

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.

Keywords

transition metal silicides stability thermoelectric properties first principles calculations ab-initio study electronic properties thermopower Mott's law

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@article{arxiv.1111.0527,
  title  = {Stability and thermoelectric properties of transition metal silicides from first principles calculations},
  author = {P. Jund and X. Tao and R. Viennois and C. Colinet and J. -C. Tedenac},
  journal= {arXiv preprint arXiv:1111.0527},
  year   = {2015}
}

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

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