KNbSe2 is a ternary metal selenide compound combining potassium, niobium, and selenium in a layered crystal structure. This material belongs to the family of transition metal chalcogenides and is primarily of research interest for its electronic and thermal properties rather than established commercial production. Potential applications include thermoelectric devices, solid-state batteries, and optoelectronic components, where layered metal selenides are being investigated as alternatives to conventional semiconductors and ionic conductors due to their tunable band structure and anisotropic properties.
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| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Bulk Modulus(K) | 61.89 | GPa | DFT · OptB88vdW | ||
Poisson's Ratio(ν) | 0.2400 | - | DFT · OptB88vdW | ||
Shear Modulus(G) | 39.45 | GPa | DFT · OptB88vdW |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Density(ρ) | 5.206 | kg/m³ | DFT · OptB88vdW |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Band Gap(Eg)2 entries | 0.8040 | eV | DFT · OptB88vdW | ||
| ↳ | 1.195 | eV | DFT · TBmBJ | ||
Dielectric Constant (Relative Permittivity)(εr)3 entries | 15.35 | - | DFT · OptB88vdW | ||
| ↳ | 13.30 | - | DFT · PBE | ||
| ↳ | 12.28 range 11.52–13.04median of 2 measurements | - | DFT · PBEsol | ||
High-Frequency Dielectric Constant (ε∞)(ε∞)2 entries | 12.55 | - | DFT · OptB88vdW | ||
| ↳ | 12.17 | - | DFT · TBmBJ | ||
Electronic Dielectric Tensor(ε∞) | Matrix (redacted) | - | DFT · PBE | ||
Total Dielectric Tensor(ε) | Matrix (redacted) | - | DFT · PBE | ||
Electron Effective Mass(m*e) | 0.9833 | me | DFT · OptB88vdW · 27°C | ||
Hole Effective Mass(m*h) | 0.6000 | me | DFT · OptB88vdW · 27°C | ||
Magnetic Moment(μB) | 0.000 | µB | DFT · OptB88vdW | ||
Piezoelectric Modulus(eij) | 0.000 | C/m² | DFT · OptB88vdW | ||
Thermoelectric Power Factor(PF)2 entries | 0.00391 | W/(m·K²) | DFT · OptB88vdW · n-type · 1e20 cm⁻³ · 327°C | ||
| ↳ | 0.00133 | W/(m·K²) | DFT · OptB88vdW · p-type · 1e20 cm⁻³ · 327°C | ||
Seebeck Coefficient(S)2 entries | -325.1 | μV/K | DFT · OptB88vdW · n-type · 1e20 cm⁻³ · 327°C | ||
| ↳ | 192.3 | μV/K | DFT · OptB88vdW · p-type · 1e20 cm⁻³ · 327°C | ||
Spectroscopic Limited Maximum Efficiency (SLME)(SLME) | 33.70 | % | DFT · TBmBJ |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Energy Above Hull(ΔEhull) | 0.000 | eV/atom | DFT · OptB88vdW | ||
Formation Energy(ΔHf) | -1.067 | 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