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First Principles Modeling Of High-K Dielectric Materials

Published online by Cambridge University Press:  11 February 2011

Gyuchang Jun
Affiliation:
Department of Materials Science and Engineering, Stanford University, Stanford CA 94305, U.S.A.
Kyeongjae Cho
Affiliation:
Department of Materials Science and Engineering, Stanford University, Stanford CA 94305, U.S.A.
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Abstract

First-principles calculations are performed for high-K gate dielectric materials using model bulk and interface systems. Detailed electronic structures and atomic configurations are investigated for transition metal (Hf and Zr) oxide, metal doped silicate bulk system and a model Si-silicate interface system. Pseudo polymorphs of metal oxides are investigated to elucidate the underlying driving mechanisms in microscopic configurations of metal oxides and silicates in amorphous structures. We studied energetics and electronic structure of metal oxide pseudo morph with varying oxygen coordination. Dielectric constants of metal oxide and silicate materials are also investigated using the density functional perturbation theory method implemented in the ABINIT code. Electronic and dielectric properties of silica interface layers between high-κ dielectric and Si substrate are investigated leading to a confirmation that 1 nm is the physical limit of gate oxide thickness. Furthermore silica interface layer is found to have small dielectric constant of 3.4∼3.9.

Type
Research Article
Copyright
Copyright © Materials Research Society 2003

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References

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