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

Multiscale Modeling & Materials by Desig

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

17 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

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.

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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title = "Phase stability of hafnium oxide and zirconium oxide on silicon substrate",

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.",

keywords = "CALPHAD, First-principles electron theory, Silicides, Thermodynamics, Thin films",

author = "Dongwon Shin and Liu, \{Zi Kui\}",

year = "2007",

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doi = "10.1016/j.scriptamat.2007.04.011",

language = "English",

volume = "57",

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T1 - Phase stability of hafnium oxide and zirconium oxide on silicon substrate

AU - Shin, Dongwon

AU - Liu, Zi Kui

PY - 2007/8

Y1 - 2007/8

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

UR - https://www.scopus.com/pages/publications/34248645441

U2 - 10.1016/j.scriptamat.2007.04.011

DO - 10.1016/j.scriptamat.2007.04.011

M3 - Article

AN - SCOPUS:34248645441

SN - 1359-6462

VL - 57

SP - 201

EP - 204

JO - Scripta Materialia

JF - Scripta Materialia

IS - 3

ER -

Phase stability of hafnium oxide and zirconium oxide on silicon substrate

Abstract

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Keywords

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