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Updated: May 4, 2026

Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of ChalcogenidoplumbatesII or IV
Published on: December 29, 2016
Theoretical prediction and experimental confirmation of unusual ternary ordered semiconductor compounds in Sr-Pb-S
Shiqiang Hao1, Li-Dong Zhao, Chang-Qiang Chen
1Department of Materials Science & Engineering, and ‡Department of Chemistry, Northwestern University , Evanston, Illinois 60208, United States.
Abstract:
We examine the thermodynamics of phase separation and ordering in the ternary Ca(x)Pb(1-x)S and Sr(x)Pb(1-x)S 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.
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