Bi2TeSe2
Bi2TeSe2 is a semiconducting bismuth chalcogenide material investigated for its potential applications in thermoelectric energy harvesting and solid-state electronics.
About Bi2TeSe2
Bi2TeSe2 is a semiconducting bismuth chalcogenide that exists in a state of near-hull thermodynamic stability, suggesting it is a viable candidate for experimental synthesis. Its unique electronic structure makes it an intriguing subject for researchers investigating materials with potential for efficient thermal-to-electric energy conversion. As a member of the chalcogenide family, it benefits from the structural versatility inherent to its constituent elements. The compound is primarily studied for its role in solid-state physics and its potential utility in specialized electronic applications where precise control over charge carrier transport is required.
Key Properties
Cross-validated computational properties for Bi2TeSe2, 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 Bi2TeSe2. 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 Bi2TeSe2, 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. |
|---|---|---|---|---|---|
| — | — | 0.57 | 0.0000 | -0.348 | — |
| R3m (No. 160) | trigonal | 0.29 | 0.0000 | -0.366 | — |
| R3m (No. 160) | trigonal | 0.44 | 0.0014 | -34.598 | 7.31 |
| — | — | 0.83 | 0.0336 | -0.314 | — |
| R-3m (No. 166) | trigonal | 0.62 | 0.0468 | -0.319 | — |
| R-3m (No. 166) | trigonal | 0.93 | 0.1144 | -34.485 | 6.98 |
| R-3m (No. 166) | trigonal | — | — | — | 7.94 |
| R-3m (No. 166) | trigonal | — | — | — | 7.78 |
| R3m (No. 160) | trigonal | — | — | — | 7.55 |
| R3m (No. 160) | trigonal | — | — | — | 7.43 |
| R3m (No. 160) | trigonal | — | — | — | 7.27 |
| R-3m (No. 166) | trigonal | — | — | — | 7.21 |
Applications
Where Bi2TeSe2 is used.
Frequently Asked Questions
Common questions about Bi2TeSe2, answered from cross-validated data.
What is Bi2TeSe2?
Bi2TeSe2 is a semiconducting bismuth chalcogenide material investigated for its potential applications in thermoelectric energy harvesting and solid-state electronics.
What is Bi2TeSe2 used for?
What is the band gap of Bi2TeSe2?
Is Bi2TeSe2 a metal, semiconductor, or insulator?
Is Bi2TeSe2 thermodynamically stable?
What is the crystal structure of Bi2TeSe2?
How many polymorphs of Bi2TeSe2 are known?
What elements does Bi2TeSe2 contain?
Where does the data for Bi2TeSe2 come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Within the broad class of bismuth chalcogenide thermoelectrics, Bi2TeSe2 serves as a compositional bridge between the well-characterized binary systems like Bi2Te3 and Bi2Se3. While Bi2Te3 is the industry standard for thermoelectric cooling, Bi2TeSe2 offers a distinct stoichiometry that allows for the tuning of electronic properties, providing a middle ground in terms of structural complexity compared to more intricate materials like Ge2Sb2Te5.
Related Compounds
Other Bismuth Chalcogenide Thermoelectrics in the database.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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