MoSe2
molybdenum diselenide · molybdenum(IV) selenide
Molybdenum diselenide is a stable, layered semiconducting material widely used in the development of advanced electronic and optoelectronic devices.
About molybdenum diselenide
Molybdenum diselenide is a prominent transition-metal dichalcogenide characterized by its semiconducting nature and robust thermodynamic stability. As a material that sits firmly on the convex hull, it represents a highly reliable structural configuration within its class, making it a subject of extensive experimental and computational research.
Its unique electronic properties allow it to function effectively in thin-film applications and next-generation electronic devices. By leveraging its layered structure, researchers can manipulate its performance for high-precision sensing and light-harvesting technologies, cementing its importance in modern materials science.
Key Properties
Cross-validated computational properties for molybdenum diselenide, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of MoSe2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for MoSe2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 1.30 | 0.0000 | -18.982 | 6.51 |
| R3m (No. 160) | trigonal | 1.36 | 0.0007 | -18.981 | 6.44 |
| P63/mmc (No. 194) | hexagonal | 1.25 | 0.0033 | -18.978 | 6.33 |
| P-3m1 (No. 164) | trigonal | 1.40 | 0.0040 | -18.978 | 4.90 |
| P-6m2 (No. 187) | hexagonal | 1.16 | 0.0053 | -18.976 | 4.51 |
| P-3m1 (No. 164) | trigonal | 1.42 | 0.0079 | -18.974 | 3.86 |
| P-6m2 (No. 187) | hexagonal | 1.43 | 0.0161 | -18.966 | 2.51 |
| P2/m (No. 10) | Monoclinic | — | — | — | 5.91 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.08 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 4.03 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.67 |
| R3m (No. 160) | Trigonal | — | — | — | 6.06 |
Applications
Where molybdenum diselenide is used.
Frequently Asked Questions
Common questions about molybdenum diselenide, answered from cross-validated data.
What is MoSe2?
Molybdenum diselenide is a stable, layered semiconducting material widely used in the development of advanced electronic and optoelectronic devices.
What is MoSe2 used for?
What is the band gap of MoSe2?
Is MoSe2 a metal, semiconductor, or insulator?
Is MoSe2 thermodynamically stable?
What is the crystal structure of MoSe2?
What is the density of MoSe2?
How many polymorphs of MoSe2 are known?
What elements does MoSe2 contain?
Where does the data for MoSe2 come from?
How It Compares
Within the transition-metal dichalcogenides class.
Within the family of transition-metal dichalcogenides, MoSe2 is frequently compared to its structural sibling MoS2 due to their shared layered geometries and semiconducting behaviors. While both are foundational materials in the field, MoSe2 offers distinct electronic tuning capabilities that differentiate it from the broader class, which includes more complex or metallic variations like ReSe2 and various titanium-based sulfides.
Related Compounds
Other Transition-Metal Dichalcogenides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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