Mo3Se4S2 is a mixed ternary chalcogenide compound combining molybdenum with selenium and sulfur, representing an emerging class of layered transition metal dichalcogenides (TMDs) with tunable electronic and catalytic properties. This is primarily a research material investigated for applications requiring high surface reactivity and semiconducting behavior, particularly in energy conversion and catalysis where partial substitution of sulfur with selenium modulates band structure and active site density compared to conventional MoS2 or MoSe2. Engineers would consider this compound for next-generation devices where engineered defects and heteroatom doping are strategically employed to enhance electrochemical performance or light-matter interactions.
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| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Bulk Modulus(K) | 58.96 | GPa | DFT · OptB88vdW | ||
Poisson's Ratio(ν) | 0.1000 | - | DFT · OptB88vdW | ||
Shear Modulus(G) | -4.950 | GPa | DFT · OptB88vdW |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Density(ρ) | 5.961 | kg/m³ | DFT · OptB88vdW |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Band Gap(Eg) | 0.5210 | eV | DFT · OptB88vdW | ||
Dielectric Constant (Relative Permittivity)(εr) | 16.60 | - | DFT · OptB88vdW | ||
High-Frequency Dielectric Constant (ε∞)(ε∞) | 15.39 | - | DFT · OptB88vdW | ||
Piezoelectric Modulus(eij) | 0.09635 | C/m² | DFT · OptB88vdW | ||
Thermoelectric Power Factor(PF)2 entries | 0.000998 | W/(m·K²) | DFT · OptB88vdW · n-type · 1e20 cm⁻³ · 327°C | ||
| ↳ | 0.00130 | W/(m·K²) | DFT · OptB88vdW · p-type · 1e20 cm⁻³ · 327°C | ||
Seebeck Coefficient(S)2 entries | -125.7 | μV/K | DFT · OptB88vdW · n-type · 1e20 cm⁻³ · 327°C | ||
| ↳ | 258.2 | μV/K | DFT · OptB88vdW · p-type · 1e20 cm⁻³ · 327°C | ||
Spectroscopic Limited Maximum Efficiency (SLME)(SLME) | 9.620 | % | DFT · TBmBJ |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Energy Above Hull(ΔEhull) | 0.01940 | eV/atom | DFT · OptB88vdW | ||
Formation Energy(ΔHf) | -0.7488 | 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