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Journal of Materials Chemistry C Vol - 1 Issue - 5

Computational testing of trivalent dopants in CeO₂ for improved high-κ dielectric behaviour

Content Provider	Royal Society of Chemistry (RSC)
Author	Watson, Graeme W. Keating, Patrick R. L. Scanlon, David O.
Copyright Year	2013
Abstract	Due to its high dielectric constant, large band gap, and very small lattice mismatch with Si, CeO2 has been proposed as a promising candidate high-κ dielectric material. The performance of CeO2 as a dielectric material, however, is severely limited due its propensity for facile reduction (oxygen vacancy formation), which causes a high interface state density, and subsequent decreased drain currents. In this article we use density functional theory (DFT) to screen for trivalent dopants which could decrease the concentration of defects in CeO2 samples. We demonstrate that La and Y are the most soluble trivalent dopants in CeO2, and can reduce the number of the electrons in the system both ionically (formation of [MCe–VO–MCe] clusters) or to a lesser extent electronically (hole formation). La doping also increases the lattice constant of CeO2, improving the lattice match with Si.
Starting Page	1093
Ending Page	1098
Page Count	6
File Format	HTM / HTML PDF
ISSN	20507526
Volume Number	1
Issue Number	6
Journal	Journal of Materials Chemistry C
DOI	10.1039/c2tc00385f
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Relative permittivity Band gap High-κ dielectric Dielectric Oxygen Density functional theory Dopant Lattice constant
Content Type	Text
Resource Type	Article
Subject	Chemistry Materials Chemistry

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