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Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides

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Kuo, Jimmy Jiahong
Pohls, Jan-Hendrik
Zhou, Fei
Yu, Guodong
Faghaninia, Alireza
Ricci, Francesco
White, Mary Anne
Rignanese, Gian-Marco
Hautier, Geoffroy
Jain, Anubhav

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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 (BaAg2SnSe4, BaCu2GeSe4, BaCu2SnSe4 and SrCu2GeSe4) with experimentally-measured thermal conductivity as low as 0.31 +/- 0.03 W m(-1) K-1 at 673 K for BaAg2SnSe4. Density functional theory calculations predict k < 0.3 W m(-1) K-1 for BaAg2SnSe4 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.

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Royal Society of Chemistry (RSC)

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Chemistry, physical, Energy and fuels, Materials science, multidisciplinary

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Journal of Materials Chemistry A

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10.1039/c8ta09660k

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