ZnSe2
ZnSe2 is a thermodynamically stable selenium-rich II-VI semiconductor utilized in advanced materials research.
About ZnSe2
ZnSe2 is a distinct member of the II-VI semiconductor family, characterized by its stable structural configuration on the convex hull. As a semiconducting material, it plays a vital role in understanding the electronic behavior of metal-chalcogenide systems where the stoichiometry deviates from the standard binary form.
Its significance lies in its structural diversity, supported by extensive data across multiple databases. This compound serves as a key subject for researchers investigating the fundamental properties of selenium-rich zinc compounds and their potential utility in specialized electronic and optical applications.
Key Properties
Cross-validated computational properties for ZnSe2, 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 ZnSe2. 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 ZnSe2, 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. |
|---|---|---|---|---|---|
| Pa-3 (No. 205) | cubic | 0.73 | 0.0000 | -3.395 | 5.73 |
| Pa-3 (No. 205) | cubic | 0.68 | 0.1064 | -0.372 | — |
| — | — | 0.90 | 0.1448 | -0.334 | — |
| — | — | 0.18 | 0.1740 | -0.305 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1999 | -0.279 | — |
| — | — | 0.00 | 0.9968 | 0.518 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.43 |
| P-1 (No. 2) | triclinic | — | — | — | 4.69 |
| P1 (No. 1) | triclinic | — | — | — | 6.24 |
| P1 (No. 1) | triclinic | — | — | — | 4.96 |
| P1 (No. 1) | triclinic | — | — | — | 6.02 |
| P1 (No. 1) | triclinic | — | — | — | 5.43 |
Applications
Where ZnSe2 is used.
Frequently Asked Questions
Common questions about ZnSe2, answered from cross-validated data.
What is ZnSe2?
ZnSe2 is a thermodynamically stable selenium-rich II-VI semiconductor utilized in advanced materials research.
What is ZnSe2 used for?
What is the band gap of ZnSe2?
Is ZnSe2 a metal, semiconductor, or insulator?
Is ZnSe2 thermodynamically stable?
What is the crystal structure of ZnSe2?
What is the density of ZnSe2?
How many polymorphs of ZnSe2 are known?
What elements does ZnSe2 contain?
Where does the data for ZnSe2 come from?
How It Compares
Within the ii-vi semiconductors class.
While common II-VI semiconductors like ZnS and CdSe typically exist in simple binary structures, ZnSe2 represents a more complex stoichiometry within the class. It stands apart from simpler siblings such as CdS or CdTe by incorporating a higher selenium content, which influences its electronic landscape and distinguishes it from the more traditional chalcogenide phases.
Related Compounds
Other II-VI Semiconductors in the database.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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