SiCl2
SiCl2 is a metastable, semiconducting silicon-chlorine compound primarily used as a chemical precursor for the deposition of high-purity silicon materials.
About SiCl2
SiCl2 is a metastable semiconducting compound composed of silicon and chlorine. As a member of the silicon-based material family, it serves as a specialized precursor and intermediate in chemical vapor deposition processes, playing a critical role in the synthesis of high-purity silicon thin films and advanced semiconductor components.
Its significance lies in its ability to facilitate the transport of silicon atoms in gaseous environments, which is essential for the controlled growth of nanostructures. While its metastable nature requires careful handling, it remains a vital subject of study for optimizing silicon-based anode architectures in next-generation energy storage devices.
Key Properties
Cross-validated computational properties for SiCl2, 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 SiCl2. 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 SiCl2, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 1.96 | 0.0000 | -0.965 | — |
| — | — | 1.97 | 0.0581 | -1.219 | — |
| P212121 (No. 19) | orthorhombic | 2.02 | 0.0610 | -4.432 | 1.65 |
| — | — | 1.14 | 0.5778 | -0.700 | — |
| — | — | 0.00 | 0.6225 | -0.655 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 1.0801 | 0.115 | — |
| — | — | 0.00 | 2.0424 | 0.765 | — |
| P-1 (No. 2) | triclinic | — | — | — | 1.70 |
| P1 (No. 1) | triclinic | — | — | — | 1.72 |
| P1 (No. 1) | triclinic | — | — | — | 2.04 |
| P1 (No. 1) | triclinic | — | — | — | 3.82 |
| P-1 (No. 2) | triclinic | — | — | — | 2.45 |
Applications
Where SiCl2 is used.
Frequently Asked Questions
Common questions about SiCl2, answered from cross-validated data.
What is SiCl2?
SiCl2 is a metastable, semiconducting silicon-chlorine compound primarily used as a chemical precursor for the deposition of high-purity silicon materials.
What is SiCl2 used for?
What is the band gap of SiCl2?
Is SiCl2 a metal, semiconductor, or insulator?
Is SiCl2 thermodynamically stable?
What is the crystal structure of SiCl2?
What is the density of SiCl2?
How many polymorphs of SiCl2 are known?
What elements does SiCl2 contain?
Where does the data for SiCl2 come from?
How It Compares
Within the silicon anode materials class.
Within the broader class of silicon anode materials, SiCl2 occupies a distinct niche compared to metallic silicides like FeSi or Mg2Si. While those materials are typically investigated for their structural stability and electrochemical capacity in bulk form, SiCl2 is primarily utilized for its gas-phase reactivity, acting as a functional bridge for the deposition of silicon-rich layers that define the performance of modern anode systems.
Related Compounds
Other Silicon Anode Materials 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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