TiZnO2
This compound is a mixed metal oxide consisting of titanium, zinc, and oxygen. It is primarily investigated for its potential as a semiconductor material in advanced electronic and optoelectronic devices.
Overview
Key Properties
Cross-validated computational properties for TiZnO2, aggregated across 3 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.
0.25 eV
Range across DFT structures
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.
0.183 eV/atom
Best (lowest) across sources
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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TiZnO2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.00 | 0.1834 | -7.210 | 4.65 |
| P-1 (No. 2) | triclinic | 0.25 | 0.3926 | -7.001 | 5.22 |
| P-1 (No. 2) | triclinic | 0.00 | 0.4073 | -6.987 | 4.36 |
| Cm (No. 8) | monoclinic | 0.00 | 0.4256 | -6.968 | 5.17 |
| P-1 (No. 2) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.77 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.90 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.80 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.35 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.16 |
| P-1 (No. 2) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.65 |
Uses
Applications
Where TiZnO2 is used.
PhotocatalysisGas sensorsThin film electronics
Reference
Frequently Asked Questions
Common questions about TiZnO2, answered from cross-validated data.
What is TiZnO2?
This compound is a mixed metal oxide consisting of titanium, zinc, and oxygen. It is primarily investigated for its potential as a semiconductor material in advanced electronic and optoelectronic devices.
More questions
What is TiZnO2 used for?
TiZnO2 is used in photocatalysis, gas sensors, and thin film electronics.
What is the band gap of TiZnO2?
TiZnO2 has a DFT-computed band gap of 0.25 eV across 12 reported structures.
Is TiZnO2 a metal, semiconductor, or insulator?
With a band gap up to 0.25 eV it is a semiconductor.
Is TiZnO2 thermodynamically stable?
TiZnO2 has a lowest energy above hull of 0.183 eV/atom (above hull).
What is the crystal structure of TiZnO2?
The lowest-energy reported polymorph of TiZnO2 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of TiZnO2?
The computed density of the ground-state structure of TiZnO2 is 4.65 g/cm³.
How many polymorphs of TiZnO2 are known?
12 structures of TiZnO2 are reported across 3 databases, spanning 3 distinct space groups.
What elements does TiZnO2 contain?
TiZnO2 contains O, Ti, and Zn (3 elements).
Where does the data for TiZnO2 come from?
TiZnO2 data is cross-referenced from materials_project, jarvis, mpaloe.
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Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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