Catalysis

Transition-Metal Dichalcogenides

Layered MX2 crystals (MoS2, WSe2) whose single layers transition to direct-gap semiconductors — a foundation for 2D electronics and edge-site HER catalysis alike.

At a glance

Class Statistics

Compounds Tracked
1,141
Multi-Source DFT
221
With Synthesis Routes
3
Avg. Agreement
0.71 / 1.00
Overview

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.

Members

Top Transition-Metal Dichalcogenides

Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.

FormulaBand GapBest EAH (eV/atom)StabilityDFT SourcesRecipes
MoSe21.16–1.43 eV0.0000On hull (stable)22
MoS20.04–1.66 eV0.0000On hull (stable)21
Te2W0.66–1.21 eV0.0000On hull (stable)30
ReS21.32 eV0.0000On hull (stable)40
MoS30.01–0.73 eV0.3029Above hull21
ReSe21.14 eV0.0000On hull (stable)30
Mo3S40.10 eV0.0648Metastable20
S2Ti0.05–1.64 eV0.0000On hull (stable)20
S4Ti20.05–1.64 eV0.0000On hull (stable)20
Te2Mo0.62–1.16 eV0.0000On hull (stable)20
TiS0.80 eV0.0000On hull (stable)20
TiS20.05–1.64 eV0.0000On hull (stable)20
TiS30.23 eV0.0000On hull (stable)20
WS21.26–1.81 eV0.0000On hull (stable)20
NbS30.40 eV0.0000On hull (stable)20
S2W1.26–1.81 eV0.0000On hull (stable)20
TaSe20.27 eV0.0000On hull (stable)20
WSe21.23–1.54 eV0.0000On hull (stable)20
S3Ti0.23 eV0.0000On hull (stable)20
S8Ti40.05–1.64 eV0.0000On hull (stable)20
MoSeMetallic / not reported0.6194Above hull30
NbSe2Metallic / not reported0.0000On hull (stable)30
Mo2Se41.16–1.43 eV0.0000On hull (stable)20
Se4W21.23–1.54 eV0.0000On hull (stable)20
ReTeMetallic / not reported0.9020Above hull40
S2Ti10.05–1.64 eV0.0000On hull (stable)10
S2Ti20.80 eV0.0000On hull (stable)10
S6Ti20.23 eV0.0000On hull (stable)20
Se8Ta40.27 eV0.0000On hull (stable)20
Re2Se41.14 eV0.0000On hull (stable)20
Ti3S40.27 eV0.1029Above hull20
Mo4Se81.16–1.43 eV0.0000On hull (stable)20
Mo3Se61.16–1.43 eV0.0000On hull (stable)20
MoTe20.62–1.16 eV0.0000On hull (stable)10
ReTe20.66 eV0.0584Metastable10
Ta2Te3Metallic / not reported0.0000On hull (stable)30
Se2Ta0.27 eV0.0000On hull (stable)20
Nb3S50.07 eV0.0000On hull (stable)20
Mo2Te40.62–1.16 eV0.0000On hull (stable)10
Re2Te40.66 eV0.0584Metastable20
Nb2SeMetallic / not reported0.0000On hull (stable)20
NbSMetallic / not reported0.0657Metastable20
NbTeMetallic / not reported0.2700Above hull20
NbTe2Metallic / not reported0.0000On hull (stable)20
S3Ti30.80 eV0.0000On hull (stable)10
S1Ti10.80 eV0.0000On hull (stable)10
S4Ti30.27 eV0.1029Above hull20
Se2W1.23–1.54 eV0.0000On hull (stable)20
Se8W41.23–1.54 eV0.0000On hull (stable)20
Mo2S40.04–1.66 eV0.0000On hull (stable)10
Reference

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.

More questions
What is the most data-rich transition-metal dichalcogenide?
MoSe2 is the most thoroughly characterized, with 117 reported structures.
Which transition-metal dichalcogenide has the widest band gap?
Among the top compounds, WS2 has the widest reported DFT band gap (1.81 eV).
What makes TMDs different from graphene?
Unlike graphene, which is a semi-metal with no inherent bandgap, TMDs are semiconductors. This natural bandgap allows them to be switched on and off, which is essential for transistor operation.
Why is the monolayer transition important?
The transition to a direct bandgap in monolayer form significantly enhances light-matter interaction, making these materials highly efficient for light-emitting diodes and photodetectors.
How are TMDs used in energy storage or conversion?
TMDs are widely researched as catalysts for hydrogen production because their edge sites can facilitate the chemical reactions necessary to split water into hydrogen and oxygen.
Can TMDs be integrated into flexible devices?
Yes, because of their thin, layered nature and mechanical robustness, TMDs can be deposited onto flexible substrates, enabling the creation of wearable electronics and bendable displays.
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