Class Statistics
What are Transition-Metal Dichalcogenides?
Transition-metal dichalcogenides (TMDs) represent a versatile class of layered materials characterized by the chemical formula MX2, where M is a transition metal from groups 4-10 and X is a chalcogen such as sulfur, selenium, or tellurium. Structurally, these materials consist of a transition metal plane sandwiched between two chalcogen layers, held together by strong covalent bonds within the layer and weak van der Waals forces between layers. This unique architecture allows for the mechanical exfoliation of these crystals into individual, atomically thin sheets. The most compelling aspect of TMDs is their thickness-dependent electronic property; while bulk TMDs often exhibit indirect bandgaps, thinning them down to a monolayer induces a transition to a direct bandgap. This phenomenon makes them highly attractive for next-generation optoelectronics, field-effect transistors, and flexible circuitry. Beyond electronics, TMDs are pivotal in energy research, particularly as electrocatalysts for the hydrogen evolution reaction (HER). The edge sites of these materials are often highly active, providing a cost-effective alternative to precious metal catalysts. Notable members of this family include molybdenum disulfide (MoS2), tungsten diselenide (WSe2), and tungsten disulfide (WS2). As researchers continue to explore heterostructures and doping techniques, TMDs remain at the forefront of condensed matter physics and materials science, offering a platform to study quantum phenomena and develop high-performance, low-power devices that overcome the limitations of traditional silicon-based technologies.
Top Transition-Metal Dichalcogenides
Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.
| Formula | Band Gap | Best EAH (eV/atom) | Stability | DFT Sources | Recipes |
|---|---|---|---|---|---|
| MoSe2 | 1.16–1.43 eV | 0.0000 | On hull (stable) | 2 | 2 |
| MoS2 | 0.04–1.66 eV | 0.0000 | On hull (stable) | 2 | 1 |
| Te2W | 0.66–1.21 eV | 0.0000 | On hull (stable) | 3 | 0 |
| ReS2 | 1.32 eV | 0.0000 | On hull (stable) | 4 | 0 |
| MoS3 | 0.01–0.73 eV | 0.3029 | Above hull | 2 | 1 |
| ReSe2 | 1.14 eV | 0.0000 | On hull (stable) | 3 | 0 |
| Mo3S4 | 0.10 eV | 0.0648 | Metastable | 2 | 0 |
| S2Ti | 0.05–1.64 eV | 0.0000 | On hull (stable) | 2 | 0 |
| S4Ti2 | 0.05–1.64 eV | 0.0000 | On hull (stable) | 2 | 0 |
| Te2Mo | 0.62–1.16 eV | 0.0000 | On hull (stable) | 2 | 0 |
| TiS | 0.80 eV | 0.0000 | On hull (stable) | 2 | 0 |
| TiS2 | 0.05–1.64 eV | 0.0000 | On hull (stable) | 2 | 0 |
| TiS3 | 0.23 eV | 0.0000 | On hull (stable) | 2 | 0 |
| WS2 | 1.26–1.81 eV | 0.0000 | On hull (stable) | 2 | 0 |
| NbS3 | 0.40 eV | 0.0000 | On hull (stable) | 2 | 0 |
| S2W | 1.26–1.81 eV | 0.0000 | On hull (stable) | 2 | 0 |
| TaSe2 | 0.27 eV | 0.0000 | On hull (stable) | 2 | 0 |
| WSe2 | 1.23–1.54 eV | 0.0000 | On hull (stable) | 2 | 0 |
| S3Ti | 0.23 eV | 0.0000 | On hull (stable) | 2 | 0 |
| S8Ti4 | 0.05–1.64 eV | 0.0000 | On hull (stable) | 2 | 0 |
| MoSe | Metallic / not reported | 0.6194 | Above hull | 3 | 0 |
| NbSe2 | Metallic / not reported | 0.0000 | On hull (stable) | 3 | 0 |
| Mo2Se4 | 1.16–1.43 eV | 0.0000 | On hull (stable) | 2 | 0 |
| Se4W2 | 1.23–1.54 eV | 0.0000 | On hull (stable) | 2 | 0 |
| ReTe | Metallic / not reported | 0.9020 | Above hull | 4 | 0 |
| S2Ti1 | 0.05–1.64 eV | 0.0000 | On hull (stable) | 1 | 0 |
| S2Ti2 | 0.80 eV | 0.0000 | On hull (stable) | 1 | 0 |
| S6Ti2 | 0.23 eV | 0.0000 | On hull (stable) | 2 | 0 |
| Se8Ta4 | 0.27 eV | 0.0000 | On hull (stable) | 2 | 0 |
| Re2Se4 | 1.14 eV | 0.0000 | On hull (stable) | 2 | 0 |
| Ti3S4 | 0.27 eV | 0.1029 | Above hull | 2 | 0 |
| Mo4Se8 | 1.16–1.43 eV | 0.0000 | On hull (stable) | 2 | 0 |
| Mo3Se6 | 1.16–1.43 eV | 0.0000 | On hull (stable) | 2 | 0 |
| MoTe2 | 0.62–1.16 eV | 0.0000 | On hull (stable) | 1 | 0 |
| ReTe2 | 0.66 eV | 0.0584 | Metastable | 1 | 0 |
| Ta2Te3 | Metallic / not reported | 0.0000 | On hull (stable) | 3 | 0 |
| Se2Ta | 0.27 eV | 0.0000 | On hull (stable) | 2 | 0 |
| Nb3S5 | 0.07 eV | 0.0000 | On hull (stable) | 2 | 0 |
| Mo2Te4 | 0.62–1.16 eV | 0.0000 | On hull (stable) | 1 | 0 |
| Re2Te4 | 0.66 eV | 0.0584 | Metastable | 2 | 0 |
| Nb2Se | Metallic / not reported | 0.0000 | On hull (stable) | 2 | 0 |
| NbS | Metallic / not reported | 0.0657 | Metastable | 2 | 0 |
| NbTe | Metallic / not reported | 0.2700 | Above hull | 2 | 0 |
| NbTe2 | Metallic / not reported | 0.0000 | On hull (stable) | 2 | 0 |
| S3Ti3 | 0.80 eV | 0.0000 | On hull (stable) | 1 | 0 |
| S1Ti1 | 0.80 eV | 0.0000 | On hull (stable) | 1 | 0 |
| S4Ti3 | 0.27 eV | 0.1029 | Above hull | 2 | 0 |
| Se2W | 1.23–1.54 eV | 0.0000 | On hull (stable) | 2 | 0 |
| Se8W4 | 1.23–1.54 eV | 0.0000 | On hull (stable) | 2 | 0 |
| Mo2S4 | 0.04–1.66 eV | 0.0000 | On hull (stable) | 1 | 0 |
Frequently Asked Questions
How many transition-metal dichalcogenides are in the database?
1,141 transition-metal dichalcogenides are tracked, of which 221 have multi-source DFT validation and 3 have documented synthesis routes.
What is the most data-rich transition-metal dichalcogenide?
Which transition-metal dichalcogenide has the widest band gap?
What makes TMDs different from graphene?
Why is the monolayer transition important?
How are TMDs used in energy storage or conversion?
Can TMDs be integrated into flexible devices?
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