Ta3SeI7 is a layered ceramic compound combining tantalum, selenium, and iodine, belonging to the family of mixed-halide and chalcogenide ceramics. This material is primarily of research interest for applications requiring layered crystal structures with tunable electronic and mechanical properties, particularly in emerging technologies like two-dimensional materials and van der Waals heterostructures. The compound's notable exfoliation characteristics and moderate elastic stiffness make it a candidate for studies in nanoelectronics, optoelectronics, and advanced structural composites, though it remains largely in the experimental stage without widespread industrial deployment.
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| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Bulk Modulus(K) | 34.04 | GPa | DFT · OptB88vdW | ||
Exfoliation Energy(Eexf) | 99.89 | meV/atom | DFT · OptB88vdW | ||
Poisson's Ratio(ν) | 0.2500 | - | DFT · OptB88vdW | ||
Shear Modulus(G) | 21.99 | GPa | DFT · OptB88vdW |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Density(ρ) | 7.268 | kg/m³ | DFT · OptB88vdW |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Band Gap(Eg)2 entries | 0.5500 | eV | DFT · OptB88vdW | ||
| ↳ | 0.8770 | eV | DFT · TBmBJ | ||
Dielectric Constant (Relative Permittivity)(εr) | 11.58 | - | DFT · OptB88vdW | ||
High-Frequency Dielectric Constant (ε∞)(ε∞)2 entries | 10.53 | - | DFT · OptB88vdW | ||
| ↳ | 8.730 | - | DFT · TBmBJ | ||
Magnetic Moment(μB) | 0.000 | µB | DFT · OptB88vdW | ||
Piezoelectric Modulus(eij) | 0.2457 | C/m² | DFT · OptB88vdW | ||
Thermoelectric Power Factor(PF)2 entries | 0.000927 | W/(m·K²) | DFT · OptB88vdW · n-type · 1e20 cm⁻³ · 327°C | ||
| ↳ | 0.000163 | W/(m·K²) | DFT · OptB88vdW · p-type · 1e20 cm⁻³ · 327°C | ||
Seebeck Coefficient(S)2 entries | -239 | μV/K | DFT · OptB88vdW · n-type · 1e20 cm⁻³ · 327°C | ||
| ↳ | 394.2 | μV/K | DFT · OptB88vdW · p-type · 1e20 cm⁻³ · 327°C | ||
Spectroscopic Limited Maximum Efficiency (SLME)(SLME) | 28.73 | % | DFT · TBmBJ |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Energy Above Hull(ΔEhull) | 0.000 | eV/atom | DFT · OptB88vdW | ||
Formation Energy(ΔHf) | -0.5299 | eV/atom | DFT · OptB88vdW |
Reference data from cited sources. Not verified or certified by MatWorld Inc. Verify against the source before use in design. Terms: engineering data