Theoretical and experimental search for ZnSb-based thermoelectric materials

Abstract : We report a combined theoretical and experimental search for thermoelectric materials based on semiconducting zinc antimony. Influence of three new doping elements (sodium, potassium and boron) on the electronic properties was investigated as well as the carrier concentration and temperature dependence of the thermoelectric coefficients obtained through density-functional calculations and Boltzmann transport theory. Distortion of the electron arrangement caused by the doping elements is displayed as a deformation charge density around the atoms. Based on the band structures, the density of states, and the transport properties, we found that the presence of Na and K in the ZnSb matrix leads to a slightly improved p-type conductivity, whereas the B substitution leads to a n-type doping. Because of the stronger need for obtaining n-type ZnSb-based material, the B0.01Zn0.99Sb structure has been transferred to the laboratory to be synthesized by direct melting. The sample was investigated using x-ray diffraction and scanning electron microscopy.
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Journal of Physics: Condensed Matter, IOP Publishing, 2014, 26, pp.365401. 〈10.1088/0953-8984/26/36/365401〉
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https://hal.archives-ouvertes.fr/hal-01056593
Contributeur : Philippe Jund <>
Soumis le : mercredi 20 août 2014 - 11:04:20
Dernière modification le : lundi 14 mai 2018 - 18:01:51

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Kinga Niedziolka, Romain Pothin, Florence Rouessac, Rose-Marie Ayral, Philippe Jund. Theoretical and experimental search for ZnSb-based thermoelectric materials. Journal of Physics: Condensed Matter, IOP Publishing, 2014, 26, pp.365401. 〈10.1088/0953-8984/26/36/365401〉. 〈hal-01056593〉

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