HfO2
Hafnium dioxide · Hafnia
Hafnium dioxide is a stable, insulating oxide that functions as a vital gate dielectric in modern semiconductor devices.
About Hafnium dioxide
Hafnium dioxide is a highly stable inorganic compound that serves as a critical insulating material in modern semiconductor manufacturing. Its wide-band-gap electronic character allows it to effectively prevent electron leakage in miniaturized electronic components, making it a cornerstone of contemporary transistor architecture. The material is noted for its exceptional structural diversity, with hundreds of reported configurations across various databases. This versatility, combined with its robust thermodynamic stability, ensures its continued relevance in high-performance technological applications where reliability and insulating performance are paramount.
Key Properties
Cross-validated computational properties for Hafnium dioxide, aggregated across 5 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of HfO2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for HfO2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 4.02 | 0.0000 | -10.638 | 10.24 |
| Pbca (No. 61) | orthorhombic | 4.11 | 0.0099 | -10.628 | 10.25 |
| Pbca (No. 61) | orthorhombic | 4.23 | 0.0164 | -10.621 | 10.70 |
| Pca21 (No. 29) | orthorhombic | 4.41 | 0.0220 | -10.616 | 10.63 |
| P42/mnm (No. 136) | tetragonal | 3.90 | 0.0370 | -10.601 | 9.41 |
| Pbcn (No. 60) | orthorhombic | 4.26 | 0.0393 | -10.598 | 9.47 |
| P42/nmc (No. 137) | tetragonal | 4.67 | 0.0509 | -10.587 | 10.68 |
| Fm-3m (No. 225) | cubic | 3.80 | 0.0836 | -10.554 | 10.97 |
| P21212 (No. 18) | orthorhombic | 3.75 | 0.0853 | -10.552 | 10.89 |
| Pnma (No. 62) | orthorhombic | 3.39 | 0.1393 | -10.498 | 11.60 |
| P1 (No. 1) | triclinic | 3.62 | 0.2099 | -10.428 | 8.93 |
| P1 (No. 1) | triclinic | 3.40 | 0.2168 | -10.421 | 8.79 |
Applications
Where Hafnium dioxide is used.
Frequently Asked Questions
Common questions about Hafnium dioxide, answered from cross-validated data.
What is HfO2?
Hafnium dioxide is a stable, insulating oxide that functions as a vital gate dielectric in modern semiconductor devices.
What is HfO2 used for?
What is the band gap of HfO2?
Is HfO2 a metal, semiconductor, or insulator?
Is HfO2 thermodynamically stable?
What is the crystal structure of HfO2?
What is the density of HfO2?
How many polymorphs of HfO2 are known?
What elements does HfO2 contain?
Where does the data for HfO2 come from?
How It Compares
As a primary material in the field of high-k dielectrics, hafnium dioxide stands as the industry standard for replacing traditional silicon-based insulators. Its unique combination of chemical inertness and electronic properties makes it the most significant member of its class for scaling down integrated circuits.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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