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n-Type conduction in a Mg 3 Sb 1.5 Bi 0.5 system is achieved with La-doping at cation sites with a peak zT > 1. La-doped samples exhibit much higher doping efficiency and dopability compared to other chalcogen-doped samples. This allows greater tunability of the electronic properties. La-doping also significantly improves the thermal stability of n-type Mg 3 Sb 1.5 Bi 0.5 measured via a long-term Hall carrier concentration measurement.more » « less
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Kuo, Jimmy Jiahong; Aydemir, Umut; Pöhls, Jan-Hendrik; Zhou, Fei; Yu, Guodong; Faghaninia, Alireza; Ricci, Francesco; White, Mary Anne; Rignanese, Gian-Marco; Hautier, Geoffroy; et al (, Journal of Materials Chemistry A)Engineering the thermal properties in solids is important for both fundamental physics ( e.g. electric and phonon transport) and device applications ( e.g. thermal insulating coating, thermoelectrics). In this paper, we report low thermal transport properties of four selenide compounds (BaAg 2 SnSe 4 , BaCu 2 GeSe 4 , BaCu 2 SnSe 4 and SrCu 2 GeSe 4 ) with experimentally-measured thermal conductivity as low as 0.31 ± 0.03 W m −1 K −1 at 673 K for BaAg 2 SnSe 4 . Density functional theory calculations predict κ < 0.3 W m −1 K −1 for BaAg 2 SnSe 4 due to scattering from weakly-bonded Ag–Ag dimers. Defect calculations suggest that achieving high hole doping levels in these materials could be challenging due to monovalent ( e.g. , Ag) interstitials acting as hole killers, resulting in overall low electrical conductivity in these compounds.more » « less
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