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Thermoelectric semiconductors (Zn-Sb materials)

Thermoelectric semiconductors (Zn-Sb materials). Salient questions Polarity of frameworks, quantification of polarity? Distinction to Zintl phases? change of thermoelectric (semiconductor) properties with polarity?. InSb GaSb. Increasing polarity on Zn. Zn-Sb ZnAs Zn-Te Zn-Se

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Thermoelectric semiconductors (Zn-Sb materials)

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  1. Thermoelectric semiconductors (Zn-Sb materials) • Salient questions • Polarity of frameworks, quantification of polarity? • Distinction to Zintl phases? • change of thermoelectric (semiconductor) properties with polarity? InSb GaSb Increasing polarity on Zn Zn-Sb ZnAs Zn-Te Zn-Se Mg-Sb (Mg3Sb2) Li-Sb (Li2Sb) Increasing polarity on Sb → Zintl phases

  2. Structures: - Zinc blende (sphalerite): GaSb, InSb, ZnSe, ZnTe - ZnSb structure: ZnSb, ZnAs (high pressure phase) - Anti-La2O3: Mg3Sb2 - Mg2Ga structure: Li2Sb sphalerite ZnSb, ZnAs Zn-Zn bond!

  3. Mg3Sb2 Li2Sb

  4. Start electronic structure calculations • relax structural parameters • Calculate electronic band structures/density of states • Calculate charge density distributions/difference charge densities • Extract “polarity” • - what is a good measure? Bader charges, etc? Check literature • Extract semiconductor properties from electronic structure • -what and how? Approaches/approximations?

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