Bi2Se2S
Bi2Se2S is a semiconducting bismuth chalcogenide compound that is considered a promising candidate for thermoelectric material research.
About Bi2Se2S
Bi2Se2S is a semiconducting member of the bismuth chalcogenide family. As a near-hull stable compound, it represents a viable candidate for experimental synthesis and structural characterization within the broader landscape of chalcogen-based materials.
This material is of significant interest in the field of thermoelectrics, where the precise tuning of bismuth, selenium, and sulfur stoichiometry is essential for optimizing electronic and thermal transport properties. Its existence across multiple databases underscores its role as a subject of ongoing computational and experimental study.
Key Properties
Cross-validated computational properties for Bi2Se2S, 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 Bi2Se2S. 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 Bi2Se2S, 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. |
|---|---|---|---|---|---|
| — | — | 0.72 | 0.0000 | -0.448 | — |
| Pnma (No. 62) | orthorhombic | 0.94 | 0.0105 | -0.406 | — |
| — | — | 1.15 | 0.0666 | -0.381 | — |
| — | — | 0.65 | 0.0668 | -0.381 | — |
| — | — | 0.00 | 0.0766 | -0.371 | — |
| Pnma (No. 62) | orthorhombic | 1.17 | 0.2121 | -30.948 | 7.16 |
| — | — | 0.00 | 0.4106 | -0.037 | — |
| P4/mmm (No. 123) | tetragonal | — | — | — | 5.76 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 6.38 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 6.48 |
Applications
Where Bi2Se2S is used.
Frequently Asked Questions
Common questions about Bi2Se2S, answered from cross-validated data.
What is Bi2Se2S?
Bi2Se2S is a semiconducting bismuth chalcogenide compound that is considered a promising candidate for thermoelectric material research.
What is Bi2Se2S used for?
What is the band gap of Bi2Se2S?
Is Bi2Se2S a metal, semiconductor, or insulator?
Is Bi2Se2S thermodynamically stable?
What is the crystal structure of Bi2Se2S?
How many polymorphs of Bi2Se2S are known?
What elements does Bi2Se2S contain?
Where does the data for Bi2Se2S come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Within the class of bismuth chalcogenides, Bi2Se2S occupies a niche position alongside well-established thermoelectric standards like Bi2Te3 and Bi2Se3. While those binary compounds are extensively utilized for their optimized performance, Bi2Se2S offers a distinct chemical composition that allows researchers to explore how sulfur substitution influences the electronic band structure and lattice thermal conductivity compared to the pure selenide or telluride analogs.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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