Theoretical prediction and experimental confirmation of unusual ternary ordered semiconductor compounds in Sr-Pb-S system

Shiqiang Hao, Li Dong Zhao, Chang Qiang Chen, Vinayak P. Dravid, Mercouri G Kanatzidis, Christopher M. Wolverton

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

We examine the thermodynamics of phase separation and ordering in the ternary CaxPb1-xS and SrxPb1-xS systems by density-functional theory combined with a cluster expansion and Monte Carlo simulations. Similar to most other ternary III-V or IV-VI semiconductor alloys, we find that bulk phase separation is thermodynamically preferred for PbS-CaS. However, we predict the surprising existence of stable, ordered ternary compounds in the PbS-SrS system. These phases are previously unreported ordered rocksalt-based compounds: SrPb3S4, SrPbS2, and Sr3PbS4. The stability of these predicted ordered phases is confirmed by transmission electron microscopy observations and band gap measurements. We believe this work paves the way for a combined theory-experiment approach to decipher complex phase relations in multicomponent chalcogenide systems.

Original languageEnglish
Pages (from-to)1628-1635
Number of pages8
JournalJournal of the American Chemical Society
Volume136
Issue number4
DOIs
Publication statusPublished - Jan 29 2014

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Semiconductors
Transmission Electron Microscopy
Thermodynamics
Phase separation
Semiconductor materials
Density functional theory
Energy gap
Transmission electron microscopy
Experiments
Monte Carlo simulation
IV-VI semiconductors

ASJC Scopus subject areas

  • Chemistry(all)
  • Catalysis
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

Theoretical prediction and experimental confirmation of unusual ternary ordered semiconductor compounds in Sr-Pb-S system. / Hao, Shiqiang; Zhao, Li Dong; Chen, Chang Qiang; Dravid, Vinayak P.; Kanatzidis, Mercouri G; Wolverton, Christopher M.

In: Journal of the American Chemical Society, Vol. 136, No. 4, 29.01.2014, p. 1628-1635.

Research output: Contribution to journalArticle

Hao, Shiqiang ; Zhao, Li Dong ; Chen, Chang Qiang ; Dravid, Vinayak P. ; Kanatzidis, Mercouri G ; Wolverton, Christopher M. / Theoretical prediction and experimental confirmation of unusual ternary ordered semiconductor compounds in Sr-Pb-S system. In: Journal of the American Chemical Society. 2014 ; Vol. 136, No. 4. pp. 1628-1635.
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AU - Wolverton, Christopher M.

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