Structural and dielectric properties of amorphous ZrO2 and HfO2
By D. Ceresoli, D. Vanderbilt. 2006
141 citations recorded by the source corpus.
Zirconia $({\mathrm{ZrO}}_{2})$ and hafnia $({\mathrm{HfO}}_{2})$ are leading candidates for replacing ${\mathrm{SiO}}_{2}$ as the gate insulator in complementary metal-oxide semiconductor technology. Amorphous versions of these materials ($a\text{\ensuremath{-}}{\mathrm{ZrO}}_{2}$ and $a\text{\ensuremath{-}}{\mathrm{HfO}}_{2}$) can be grown as metastable phases on top of a silicon buffer; while they tend to recrystallize during subsequent annealing steps, they would otherwise be of considerable interest because of the promise they hold for improved uniformity and electrical passivity. In this work, we report our theoretical studies of $a\text{\ensuremath{-}}{\mathrm{ZrO}}_{2}$ and $a\text{\ensuremath{-}}{\mathrm{HfO}}_{2}$ by first-principles density-functional methods. We construct realistic amorphous models using the ``activation-relaxation'' technique of Barkema and Mousseau. The structural, vibrational, and dielectric properties of the resulting models are analyzed in detail. The overall average dielectric constant is computed and found to be comparable to that of the monoclinic phase.
Subfields: Electrical and Electronic Engineering
View Paper: https://www.semanticscholar.org/paper/c8d21876faf396a13f33dbb8c4bbc979aa046c29
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
- A. Stoneham
- J. Gavartin
- Alexander L. Shluger
- A. Kimmel
- D. M. Ramo
- C. Renner
- H. Rønnow
- G. Aeppli
Citations in the corpus
- Trapping, self-trapping and the polaron family (2007, background): “Theory (Vanderbilt et al 2005, Ceresoli and Vanderbilt 2006) predicts amorphous ZrO2 and HfO2 at these densities; spontaneous crystallization occurs at higher densities.”
- Thermal transport in amorphous materials: a review (2016, background): “has been seeking alternatives to SiO2 as the gate dielectric in CMOS technology with higher dielectric constant (k ) since the SiO2 gate-dielectric thickness is expected to shrink below 1 nm in the near future [20], which may cause current leakage and reliability to become an important issue [21].”