InCuS2
Copper indium sulfide · CIS
InCuS2 is a stable ternary chalcogenide semiconductor used primarily in the development of thin-film solar cell technologies.
About Copper indium sulfide
InCuS2 is a robust chalcogenide material characterized by its position on the thermodynamic convex hull, indicating high structural stability. As a member of the ternary sulfide family, it exhibits a near-zero-gap electronic structure that is of significant interest for fundamental research into light-harvesting materials.
Its utility lies in its potential as a specialized absorber layer in thin-film solar technologies. Due to its well-defined crystalline nature and established synthesis pathways, it serves as a foundational material for developing efficient, scalable photovoltaic architectures.
Key Properties
Cross-validated computational properties for Copper indium sulfide, 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 InCuS2. 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 InCuS2, 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 | 0.02 | 0.0000 | -0.542 | — |
| — | — | 0.00 | 0.0000 | -0.638 | — |
| I-42d (No. 122) | tetragonal | 0.00 | 0.0000 | -12.998 | 4.75 |
| — | — | 0.00 | 0.0000 | -0.638 | — |
| R3m (No. 160) | trigonal | 0.06 | 0.0739 | -0.469 | — |
| R3m (No. 160) | trigonal | 0.06 | 0.0739 | -0.469 | — |
| P3m1 (No. 156) | trigonal | 0.00 | 0.0741 | -12.924 | 4.64 |
| R3m (No. 160) | trigonal | 0.01 | 0.0819 | -0.461 | — |
| R3m (No. 160) | trigonal | 0.04 | 0.0821 | -12.916 | 5.02 |
| — | — | 0.36 | 0.1006 | -0.537 | — |
| — | — | 0.42 | 0.1181 | -0.520 | — |
| — | — | 0.00 | 0.7205 | 0.083 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting InCuS2.
Applications
Where Copper indium sulfide is used.
Frequently Asked Questions
Common questions about Copper indium sulfide, answered from cross-validated data.
What is InCuS2?
InCuS2 is a stable ternary chalcogenide semiconductor used primarily in the development of thin-film solar cell technologies.
What is InCuS2 used for?
What is the band gap of InCuS2?
Is InCuS2 a metal, semiconductor, or insulator?
Is InCuS2 thermodynamically stable?
What is the crystal structure of InCuS2?
How many polymorphs of InCuS2 are known?
How is InCuS2 synthesized?
What elements does InCuS2 contain?
Where does the data for InCuS2 come from?
How It Compares
Within the chalcogenide photovoltaic absorbers class.
Within the class of chalcogenide photovoltaic absorbers, InCuS2 stands out for its structural simplicity compared to more complex quaternary systems like Cu2SnS3. While many of its siblings are engineered to optimize band gap tuning, InCuS2 provides a stable, fundamental baseline for studying copper-based ternary semiconductors.
Related Compounds
Other Chalcogenide Photovoltaic Absorbers in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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