ZrS2
Zirconium disulfide · Zirconium sulfide
Zirconium disulfide is a stable, layered semiconducting compound widely studied for its potential in next-generation electronic and optoelectronic technologies.
About Zirconium disulfide
Zirconium disulfide is a layered transition metal dichalcogenide that exhibits semiconducting behavior. Its structural integrity is underscored by its position on the convex hull, making it a thermodynamically stable candidate for various solid-state research initiatives. The material is characterized by a significant body of structural data, reflecting its importance in materials science. It is frequently investigated for its potential in thin-film electronics and optoelectronic devices where its electronic character can be precisely leveraged.
Key Properties
Cross-validated computational properties for Zirconium disulfide, 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.
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 ZrS2. 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 ZrS2, 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. |
|---|---|---|---|---|---|
| — | — | 1.22 | 0.0000 | -1.709 | — |
| P-3m1 (No. 164) | trigonal | 1.04 | 0.0000 | -7.456 | 3.62 |
| P-3m1 (No. 164) | trigonal | 0.91 | 0.0000 | -1.686 | — |
| — | — | 1.14 | 0.0039 | -1.705 | — |
| — | — | 1.17 | 0.0042 | -1.705 | — |
| — | — | 1.27 | 0.0063 | -1.703 | — |
| — | — | 1.08 | 0.0065 | -1.703 | — |
| — | — | 0.00 | 0.0092 | -1.700 | — |
| — | — | 1.21 | 0.0434 | -1.666 | — |
| — | — | 1.04 | 0.0659 | -1.643 | — |
| — | — | 0.00 | 0.0991 | -1.610 | — |
| — | — | 0.46 | 0.1042 | -1.605 | — |
Applications
Where Zirconium disulfide is used.
Frequently Asked Questions
Common questions about Zirconium disulfide, answered from cross-validated data.
What is ZrS2?
Zirconium disulfide is a stable, layered semiconducting compound widely studied for its potential in next-generation electronic and optoelectronic technologies.
What is ZrS2 used for?
What is the band gap of ZrS2?
Is ZrS2 a metal, semiconductor, or insulator?
Is ZrS2 thermodynamically stable?
What is the crystal structure of ZrS2?
What is the density of ZrS2?
How many polymorphs of ZrS2 are known?
What elements does ZrS2 contain?
Where does the data for ZrS2 come from?
How It Compares
As a prominent member of the transition metal dichalcogenide family, zirconium disulfide serves as a foundational material for exploring two-dimensional physics and layered semiconductor architectures.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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