Prediction of new stable compounds and promising thermoelectrics in the cu-Sb-Se system

Yongsheng Zhang*, Vidvuds Ozoliniņš, Donald Morelli, C. Wolverton

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

58 Scopus citations


We study the phase stability and predict as-yet-unreported compounds in the thermoelectric Cu-Sb-Se ternary system. We use a combination of total energies obtained from density-functional-theory-based (DFT) calculations with vibrational entropies from phonon calculations (within the harmonic approximation) and configurational entropies, treated with cluster expansions (CE). The Cu-Sb-Se ternary phase diagram is determined (treating all phases as line compounds) using the grand-canonical linear programming method. We find the following results: (1) we predict the stability of a new previously unknown, zinc blende-based Cu4SbSe5 compound but find that it is thermodynamically stable up to only ∼300 K; (2) we also predict that a Cu12Sb4Se13 phase (isostructural with Cu 12Sb4S13, but unreported in the Cu-Sb-Se system) appears in the phase diagram at high temperatures (but below the temperatures where the observed Cu3SbSe3 phase is stable); (3) based on quasi-harmonic phonon and band structure calculations, we find that Cu12Sb4Se13 has thermal conductivity and an electronic structure that suggests it as a promising thermoelectric material.

Original languageEnglish (US)
Pages (from-to)3427-3435
Number of pages9
JournalChemistry of Materials
Issue number11
StatePublished - Jun 10 2014

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry


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