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*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

32 Scopus citations

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 (US)
Pages (from-to)1628-1635
Number of pages8
JournalJournal of the American Chemical Society
Volume136
Issue number4
DOIs
StatePublished - Jan 29 2014

ASJC Scopus subject areas

  • General Chemistry
  • Biochemistry
  • Catalysis
  • Colloid and Surface Chemistry

Fingerprint

Dive into the research topics of 'Theoretical prediction and experimental confirmation of unusual ternary ordered semiconductor compounds in Sr-Pb-S system'. Together they form a unique fingerprint.

Cite this