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

Jimmy Jiahong Kuo, Umut Aydemir, Jan Hendrik Pöhls, Fei Zhou, Guodong Yu, Alireza Faghaninia, Francesco Ricci, Mary Anne White, Gian Marco Rignanese, Geoffroy Hautier, Anubhav Jain, G. Jeffrey Snyder*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

21 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)2589-2596
Number of pages8
JournalJournal of Materials Chemistry A
Issue number6
StatePublished - 2019

ASJC Scopus subject areas

  • Chemistry(all)
  • Renewable Energy, Sustainability and the Environment
  • Materials Science(all)


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