B1Cu1Se2
This compound is a ternary semiconductor material composed of boron, copper, and selenium. It is primarily studied for its potential utility in optoelectronic devices and thin-film solar cell technologies.
BCuSe
Overview
Key Properties
Cross-validated computational properties for B1Cu1Se2, 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.
1.49 eV
Range across DFT structures
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.
0.005 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
27
2 databases, 18 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for B1Cu1Se2, 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. |
|---|---|---|---|---|---|
| I-42d (No. 122) | tetragonal | 1.49 | 0.0054 | -11.890 | 5.71 |
| P4/mmm (No. 123) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| Cmm2 (No. 35) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
Uses
Applications
Where B1Cu1Se2 is used.
Photovoltaic researchOptoelectronic device developmentSemiconductor material studies
Reference
Frequently Asked Questions
Common questions about B1Cu1Se2, answered from cross-validated data.
What is B1Cu1Se2?
This compound is a ternary semiconductor material composed of boron, copper, and selenium. It is primarily studied for its potential utility in optoelectronic devices and thin-film solar cell technologies.
More questions
What is B1Cu1Se2 used for?
B1Cu1Se2 is used in photovoltaic research, optoelectronic device development, and semiconductor material studies.
What is the band gap of B1Cu1Se2?
B1Cu1Se2 has a DFT-computed band gap of 1.49 eV across 27 reported structures.
Is B1Cu1Se2 a metal, semiconductor, or insulator?
With a band gap up to 1.49 eV it is a semiconductor.
Is B1Cu1Se2 thermodynamically stable?
B1Cu1Se2 has a lowest energy above hull of 0.005 eV/atom (near hull (likely stable)).
What is the crystal structure of B1Cu1Se2?
The lowest-energy reported polymorph of B1Cu1Se2 is tetragonal symmetry, space group I-42d (No. 122).
What is the density of B1Cu1Se2?
The computed density of the ground-state structure of B1Cu1Se2 is 5.71 g/cm³.
How many polymorphs of B1Cu1Se2 are known?
27 structures of B1Cu1Se2 are reported across 2 databases, spanning 18 distinct space groups.
What elements does B1Cu1Se2 contain?
B1Cu1Se2 contains B, Cu, and Se (3 elements).
Where does the data for B1Cu1Se2 come from?
B1Cu1Se2 data is cross-referenced from materials_project, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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