Phase stability of hafnium oxide and zirconium oxide on silicon substrate

Dongwon Shin; Zi Kui Liu

doi:10.1016/j.scriptamat.2007.04.011

Phase stability of hafnium oxide and zirconium oxide on silicon substrate

Dongwon Shin, Zi Kui Liu

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

Phase stabilities of Hf-Si-O and Zr-Si-O have been studied with first-principles and thermodynamic modeling. From the obtained thermodynamic descriptions, phase diagrams pertinent to thin film processing were calculated. We found that the relative stability of the metal silicates with respect to their binary oxides plays a critical role in silicide formation. It was observed that both the HfO₂/Si and ZrO₂/Si interfaces are stable in a wide temperature range and silicide may form at low temperatures, partially at the HfO₂/Si interface.

Original language	English
Pages (from-to)	201-204
Number of pages	4
Journal	Scripta Materialia
Volume	57
Issue number	3
DOIs	https://doi.org/10.1016/j.scriptamat.2007.04.011
State	Published - Aug 2007
Externally published	Yes

Funding

This work is funded by the National Science Foundation (NSF) through grants DMR-0205232 and 0510180. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF grants (DMR-9983532, DMR-0122638 and DMR-0205232) and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University.

Funders	Funder number
Graduate Education and Research Services
Materials Simulation Center
National Science Foundation	DMR-0122638, DMR-0205232, DMR-9983532
Directorate for Mathematical and Physical Sciences	0205232, 0510180, 0122638, 9983532
Pennsylvania State University

Keywords

CALPHAD
First-principles electron theory
Silicides
Thermodynamics
Thin films

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10.1016/j.scriptamat.2007.04.011

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abstract = "Phase stabilities of Hf-Si-O and Zr-Si-O have been studied with first-principles and thermodynamic modeling. From the obtained thermodynamic descriptions, phase diagrams pertinent to thin film processing were calculated. We found that the relative stability of the metal silicates with respect to their binary oxides plays a critical role in silicide formation. It was observed that both the HfO2/Si and ZrO2/Si interfaces are stable in a wide temperature range and silicide may form at low temperatures, partially at the HfO2/Si interface.",

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AU - Shin, Dongwon

AU - Liu, Zi Kui

PY - 2007/8

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N2 - Phase stabilities of Hf-Si-O and Zr-Si-O have been studied with first-principles and thermodynamic modeling. From the obtained thermodynamic descriptions, phase diagrams pertinent to thin film processing were calculated. We found that the relative stability of the metal silicates with respect to their binary oxides plays a critical role in silicide formation. It was observed that both the HfO2/Si and ZrO2/Si interfaces are stable in a wide temperature range and silicide may form at low temperatures, partially at the HfO2/Si interface.

AB - Phase stabilities of Hf-Si-O and Zr-Si-O have been studied with first-principles and thermodynamic modeling. From the obtained thermodynamic descriptions, phase diagrams pertinent to thin film processing were calculated. We found that the relative stability of the metal silicates with respect to their binary oxides plays a critical role in silicide formation. It was observed that both the HfO2/Si and ZrO2/Si interfaces are stable in a wide temperature range and silicide may form at low temperatures, partially at the HfO2/Si interface.

KW - CALPHAD

KW - First-principles electron theory

KW - Silicides

KW - Thermodynamics

KW - Thin films

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JO - Scripta Materialia

JF - Scripta Materialia

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ER -

Phase stability of hafnium oxide and zirconium oxide on silicon substrate

Abstract

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Keywords

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