Bi2Te2S
Bi2Te2S is a stable semiconducting bismuth chalcogenide used in research for thermoelectric energy conversion applications.
About Bi2Te2S
Bi2Te2S is a thermodynamically stable member of the bismuth chalcogenide family. As a semiconducting material, it plays a vital role in the development of advanced thermoelectric devices where efficient energy conversion and thermal management are critical requirements.
The compound is characterized by its robust structural stability, which makes it a compelling subject for research into solid-state electronic materials. Its presence on the convex hull ensures it remains a reliable candidate for experimental synthesis and practical applications in high-performance thermal energy harvesting.
Key Properties
Cross-validated computational properties for Bi2Te2S, 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 Bi2Te2S. 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 Bi2Te2S, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.62 | 0.0000 | -35.507 | 7.09 |
| — | — | 0.52 | 0.0000 | -0.348 | — |
| R-3m (No. 166) | trigonal | 0.30 | 0.0000 | -0.322 | — |
| R3m (No. 160) | trigonal | 0.75 | 0.2065 | -35.300 | 7.22 |
| C2/m (No. 12) | monoclinic | 0.08 | 0.3879 | -35.119 | 6.48 |
| P-1 (No. 2) | triclinic | 0.14 | 0.4348 | -35.072 | 6.44 |
| R-3 (No. 148) | trigonal | — | — | — | 7.25 |
| R-3 (No. 148) | trigonal | — | — | — | 7.21 |
| R-3m (No. 166) | trigonal | — | — | — | 7.36 |
| R-3m (No. 166) | trigonal | — | — | — | 7.25 |
| R3m (No. 160) | trigonal | — | — | — | 7.36 |
| R3m (No. 160) | trigonal | — | — | — | 7.30 |
Applications
Where Bi2Te2S is used.
Frequently Asked Questions
Common questions about Bi2Te2S, answered from cross-validated data.
What is Bi2Te2S?
Bi2Te2S is a stable semiconducting bismuth chalcogenide used in research for thermoelectric energy conversion applications.
What is Bi2Te2S used for?
What is the band gap of Bi2Te2S?
Is Bi2Te2S a metal, semiconductor, or insulator?
Is Bi2Te2S thermodynamically stable?
What is the crystal structure of Bi2Te2S?
What is the density of Bi2Te2S?
How many polymorphs of Bi2Te2S are known?
What elements does Bi2Te2S contain?
Where does the data for Bi2Te2S come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Within the broader class of bismuth chalcogenide thermoelectrics, Bi2Te2S serves as a distinct variant compared to the widely utilized Bi2Te3. While Bi2Te3 is often the primary benchmark for thermoelectric efficiency, the inclusion of sulfur in the Bi2Te2S lattice offers a unique approach to tuning the electronic and thermal transport properties of the material system.
Related Compounds
Other Bismuth Chalcogenide Thermoelectrics 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)
- 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)
- 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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