ZrP₂S₆ is a layered ternary chalcogenide compound combining zirconium with phosphorus and sulfur, belonging to the family of transition metal phosphorus sulfides that exhibit quasi-2D crystal structures. This material is primarily of research interest for applications in nanoelectronics, optoelectronics, and energy storage, where its layered structure enables tunable electronic properties and potential for exfoliation into few-layer or monolayer forms similar to other van der Waals materials. Engineers and researchers explore ZrP₂S₆ for its potential in field-effect transistors, photodetectors, and battery electrodes, though it remains largely in the development phase outside specialized research environments.
Compliance & Regulations
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Bulk Modulus(K) | 29.18 | GPa | DFT · OptB88vdW | ||
Poisson's Ratio(ν) | 0.2700 | - | DFT · OptB88vdW | ||
Shear Modulus(G) | 17.13 | GPa | DFT · OptB88vdW |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Density(ρ) | 2.655 | kg/m³ | DFT · OptB88vdW |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Band Gap(Eg)2 entries | 1.669 | eV | DFT · OptB88vdW | ||
| ↳ | 2.012 | eV | DFT · TBmBJ | ||
High-Frequency Dielectric Constant (ε∞)(ε∞)2 entries | 7.529 | - | DFT · OptB88vdW | ||
| ↳ | 6.606 | - | DFT · TBmBJ | ||
Electron Effective Mass(m*e) | 0.9267 | me | DFT · OptB88vdW · 27°C | ||
Hole Effective Mass(m*h) | 1.430 | me | DFT · OptB88vdW · 27°C | ||
Magnetic Moment(μB) | 0.000 | µB | DFT · OptB88vdW | ||
Thermoelectric Power Factor(PF)2 entries | 0.000893 | W/(m·K²) | DFT · OptB88vdW · n-type · 1e20 cm⁻³ · 327°C | ||
| ↳ | 0.00183 | W/(m·K²) | DFT · OptB88vdW · p-type · 1e20 cm⁻³ · 327°C | ||
Seebeck Coefficient(S)2 entries | -190.2 | μV/K | DFT · OptB88vdW · n-type · 1e20 cm⁻³ · 327°C | ||
| ↳ | 282.9 | μV/K | DFT · OptB88vdW · p-type · 1e20 cm⁻³ · 327°C | ||
Spectroscopic Limited Maximum Efficiency (SLME)(SLME) | 22.74 | % | DFT · TBmBJ |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Energy Above Hull(ΔEhull) | 0.000 | eV/atom | DFT · OptB88vdW | ||
Formation Energy(ΔHf) | -0.7147 | 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