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...

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Publicado en:	Journal of the American Chemical Society Vol. 136; no. 4; pp. 1628 - 1636
Autores principales:	Shiqiang Hao, Li-Dong Zhao, Chang-Qiang Chen, Dravid, Vinayak P., Kanatzidis, Mercouri G., Wolverton, Christopher M.
Formato:	Artículo
Publicado:	American Chemical Society 1/29/2014
Materias:	Ternary semiconductors Thermodynamics Monte Carlo method Phase separation Transmission electron microscopy Chalcogenides Density functional theory Band gaps
Acceso en línea:	Ver este registro en EBSCOhost