TeSe2
TeSe2 is a stable semiconducting material formed from tellurium and selenium that is widely studied for its structural properties.
About TeSe2
TeSe2 is a semiconducting compound composed of tellurium and selenium. As a thermodynamically stable material located on the convex hull, it represents a robust phase within the chalcogenide family, offering predictable structural integrity for materials research.
Its electronic character makes it a subject of interest for those studying semiconductor physics and thin-film technologies. With a significant number of reported structures, this compound serves as a key reference point for understanding the bonding and phase behavior of tellurium-selenium systems.
Key Properties
Cross-validated computational properties for TeSe2, aggregated across 2 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 TeSe2. 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 TeSe2, 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 (No. 5) | monoclinic | 0.65 | 0.0000 | -18.024 | 5.08 |
| — | — | 0.29 | 0.0000 | -0.015 | — |
| — | — | 0.16 | 0.0003 | -0.015 | — |
| — | — | 0.38 | 0.0021 | -0.013 | — |
| — | — | 0.00 | 0.0024 | -0.013 | — |
| — | — | 0.00 | 0.0528 | 0.038 | — |
| — | — | 0.64 | 0.0563 | 0.041 | — |
| — | — | 0.00 | 0.0754 | 0.060 | — |
| — | — | 0.00 | 0.1831 | 0.168 | — |
| — | — | 0.00 | 0.1888 | 0.174 | — |
| — | — | 0.00 | 0.1895 | 0.175 | — |
| — | — | 0.00 | 0.1955 | 0.181 | — |
Applications
Where TeSe2 is used.
Frequently Asked Questions
Common questions about TeSe2, answered from cross-validated data.
What is TeSe2?
TeSe2 is a stable semiconducting material formed from tellurium and selenium that is widely studied for its structural properties.
What is TeSe2 used for?
What is the band gap of TeSe2?
Is TeSe2 a metal, semiconductor, or insulator?
Is TeSe2 thermodynamically stable?
What is the crystal structure of TeSe2?
What is the density of TeSe2?
How many polymorphs of TeSe2 are known?
What elements does TeSe2 contain?
Where does the data for TeSe2 come from?
How It Compares
As a distinct chalcogenide, TeSe2 functions as a fundamental model for binary tellurium-selenium systems, providing essential insights into how these elements interact to form stable semiconducting frameworks in the absence of more complex dopants or additives.
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)
- 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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