Theoretical Prediction and Experimental Confirmation of Unusual Ternary Ordered Semiconductor Compounds in Sr-Pb-S System.
We examine the thermodynamics of phase separation and ordering in the ternary CaPbS and SrPbS 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 t...
| Publicado en: | Journal of the American Chemical Society Vol. 136; no. 4; pp. 1628 - 1636 |
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| Autores principales: | , , , , , |
| Formato: | Artículo |
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American Chemical Society
1/29/2014
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=94488570&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 94488570 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 1/29/2014 vid: 136 iid: 4 pid: 997 pub: American Chemical Society artinfo: ui: 94488570 10.1021/ja411857y ppf: 1628 ppct: 8 formats: tig: atl: Theoretical Prediction and Experimental Confirmation of Unusual Ternary Ordered Semiconductor Compounds in Sr-Pb-S System. aug: au: Shiqiang Hao Li-Dong Zhao Chang-Qiang Chen Dravid, Vinayak P. Kanatzidis, Mercouri G. Wolverton, Christopher M. affil: Department of Materials Science & Engineering, Evanston, Illinois 60208, United States Department of Chemistry, Northwestern University, Evanston, Illinois 60208, United States su: Ternary semiconductors Thermodynamics Monte Carlo method Phase separation Transmission electron microscopy Chalcogenides Density functional theory Band gaps sug: subj: Ternary semiconductors Thermodynamics Monte Carlo method Phase separation Transmission electron microscopy Chalcogenides Density functional theory Band gaps ab: We examine the thermodynamics of phase separation and ordering in the ternary CaPbS and SrPbS 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: SrPbS, SrPbS, and SrPbS. 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. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2014 holdings: @attributes: islocal: N |
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