CuBiP2Se6 is a ternary chalcogenide semiconductor compound combining copper, bismuth, phosphorus, and selenium—a layered material system under active research for next-generation optoelectronic and thermoelectric applications. This compound belongs to the family of van der Waals materials with potential for exfoliation into few-layer or monolayer forms, positioning it as a candidate for 2D device engineering where tunable electronic properties and layer-dependent optical response are valuable. While primarily in the research phase, materials in this composition space show promise in niche applications where conventional semiconductors like Si or GaAs are either too rigid, too opaque, or lack sufficient tunability for emerging technologies in photonics and energy conversion.
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| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Bulk Modulus(K) | 4,693.4 | ksi | DFT · OptB88vdW | ||
Exfoliation Energy(Eexf) | 78.66 | meV/atom | DFT · OptB88vdW | ||
Poisson's Ratio(ν) | 0.3000 | - | DFT · OptB88vdW | ||
Shear Modulus(G) | 2,243.7 | ksi | DFT · OptB88vdW |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Density(ρ) | 0.1926 | lb/in³ | DFT · OptB88vdW |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Band Gap(Eg)3 entries | 1.200 | eV | Measured | ||
| ↳ | 1.144 | eV | DFT · TBmBJ | ||
| ↳ | 0.5740 | eV | DFT · OptB88vdW | ||
Dielectric Constant (Relative Permittivity)(εr) | 97.04 | - | DFT · OptB88vdW | ||
High-Frequency Dielectric Constant (ε∞)(ε∞)2 entries | 14.10 | - | DFT · OptB88vdW | ||
| ↳ | 8.492 | - | DFT · TBmBJ | ||
Electron Effective Mass(m*e) | 0.2333 | me | DFT · OptB88vdW · 27°C | ||
Hole Effective Mass(m*h) | 1.410 | 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 | 0.000778 | W/(m·K²) | DFT · OptB88vdW · n-type · 1e20 cm⁻³ · 327°C | ||
| ↳ | 0.00112 | W/(m·K²) | DFT · OptB88vdW · p-type · 1e20 cm⁻³ · 327°C | ||
Seebeck Coefficient(S)2 entries | -103.1 | μV/K | DFT · OptB88vdW · n-type · 1e20 cm⁻³ · 327°C | ||
| ↳ | 326.3 | μV/K | DFT · OptB88vdW · p-type · 1e20 cm⁻³ · 327°C | ||
Spectroscopic Limited Maximum Efficiency (SLME)(SLME) | 33.83 | % | DFT · TBmBJ |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Energy Above Hull(ΔEhull) | 0.00770 | eV/atom | DFT · OptB88vdW | ||
Formation Energy(ΔHf) | -0.1445 | 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