Bi2Se3
Bismuth selenide · Bismuth(III) selenide
Bismuth selenide is a stable semiconducting compound widely studied for its potential in thermoelectric and optoelectronic technologies.
About Bismuth selenide
Bismuth selenide is a thermodynamically stable semiconductor that serves as a cornerstone material in the field of bismuth chalcogenides. Its robust structural integrity and electronic characteristics make it a primary subject of investigation for advanced energy conversion applications.
As a member of the chalcogenide family, this compound is highly valued for its potential in thermoelectric devices. Its ability to manage heat and electricity efficiently positions it as a critical material for sustainable energy harvesting and solid-state cooling technologies.
Key Properties
Cross-validated computational properties for Bismuth selenide, aggregated across 5 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 Bi2Se3. 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 Bi2Se3, 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 | 0.38 | 0.0000 | -32.422 | 7.16 |
| Pnma (No. 62) | orthorhombic | 0.96 | 0.0147 | -32.407 | 7.40 |
| P42/nmc (No. 137) | tetragonal | 0.55 | 0.1481 | -32.274 | 6.52 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.6883 | -31.734 | 5.02 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.08 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 7.33 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 7.18 |
| No. 0 | unknown | — | — | — | 1.93 |
| No. 0 | unknown | — | — | — | 1.93 |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
Applications
Where Bismuth selenide is used.
Frequently Asked Questions
Common questions about Bismuth selenide, answered from cross-validated data.
What is Bi2Se3?
Bismuth selenide is a stable semiconducting compound widely studied for its potential in thermoelectric and optoelectronic technologies.
What is Bi2Se3 used for?
What is the band gap of Bi2Se3?
Is Bi2Se3 a metal, semiconductor, or insulator?
Is Bi2Se3 thermodynamically stable?
What is the crystal structure of Bi2Se3?
What is the density of Bi2Se3?
How many polymorphs of Bi2Se3 are known?
What elements does Bi2Se3 contain?
Where does the data for Bi2Se3 come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Within the class of bismuth chalcogenides, Bi2Se3 is distinguished by its high stability compared to more complex phases like Ge2Sb2Te5. While Bi2Te3 is often favored for its superior thermoelectric performance at room temperature, Bi2Se3 remains a vital reference point for understanding the electronic behavior and structural evolution across the broader bismuth and antimony chalcogenide series.
Related Compounds
Other Bismuth Chalcogenide Thermoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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