ZrSe2
Zirconium diselenide · Zirconium selenide
Zirconium diselenide is a stable, layered semiconducting material widely researched for its potential in next-generation electronic and optoelectronic devices.
About Zirconium diselenide
Zirconium diselenide is a semiconducting material characterized by its layered structure, which makes it a subject of significant interest in the field of two-dimensional materials science. As a thermodynamically stable compound, it maintains a robust structural integrity that facilitates its use in various experimental electronic configurations. Its reliable nature and well-documented structural properties across multiple databases make it a foundational material for exploring advanced semiconductor physics. Researchers utilize this compound to investigate the potential for next-generation electronic devices, leveraging its specific electronic character to bridge the gap between traditional bulk semiconductors and emerging low-dimensional technologies.
Key Properties
Cross-validated computational properties for Zirconium diselenide, 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 ZrSe2. 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 ZrSe2, 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. |
|---|---|---|---|---|---|
| — | — | 0.40 | 0.0000 | -1.335 | — |
| P-3m1 (No. 164) | trigonal | 0.33 | 0.0000 | -18.705 | 5.14 |
| P-3m1 (No. 164) | trigonal | 0.28 | 0.0000 | -1.417 | — |
| — | — | 0.42 | 0.0005 | -1.334 | — |
| — | — | 0.64 | 0.0008 | -1.334 | — |
| — | — | 0.70 | 0.0021 | -1.333 | — |
| — | — | 0.51 | 0.0027 | -1.332 | — |
| — | — | 0.64 | 0.0038 | -1.331 | — |
| P-3m1 (No. 164) | trigonal | 0.34 | 0.0155 | -1.401 | — |
| — | — | 0.60 | 0.0600 | -1.275 | — |
| — | — | 0.00 | 0.0682 | -1.267 | — |
| — | — | 0.00 | 0.0738 | -1.261 | — |
Applications
Where Zirconium diselenide is used.
Frequently Asked Questions
Common questions about Zirconium diselenide, answered from cross-validated data.
What is ZrSe2?
Zirconium diselenide is a stable, layered semiconducting material widely researched for its potential in next-generation electronic and optoelectronic devices.
What is ZrSe2 used for?
What is the band gap of ZrSe2?
Is ZrSe2 a metal, semiconductor, or insulator?
Is ZrSe2 thermodynamically stable?
What is the crystal structure of ZrSe2?
What is the density of ZrSe2?
How many polymorphs of ZrSe2 are known?
What elements does ZrSe2 contain?
Where does the data for ZrSe2 come from?
How It Compares
As a prominent member of the transition metal dichalcogenide family, zirconium diselenide serves as a benchmark for stability and electronic performance within its class. It is frequently studied for its ability to maintain consistent semiconductor properties, providing a reliable platform for evaluating the behavior of chalcogen-based layered materials in practical applications.
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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