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
1,096
Multi-Source DFT
0
With Synthesis Routes
44
Avg. Agreement
0.79 / 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
MoS20.92–5.31 eV0.0000Stable13
Mo3S40.10 eV0.0637Metastable14
MoSe20.91–1.73 eV0.0000Stable11
TiS20.02–1.45 eV0.0000Stable12
WS20.70–2.08 eV0.0000Stable12
Te2W0.62–1.28 eV0.0000Unstable10
MoS30.01–0.73 eV0.2559Unstable11
S2Ti0.04–1.61 eV0.0000On hull (stable)—2
S2W1.56–1.81 eV0.0000On hull (stable)—2
ReS21.21–4.72 eV0.0000Stable10
ReSe20.18–1.25 eV0.0000Stable10
NbS30.35–0.42 eV0.0000Stable10
TaS2Metallic / not reported0.0000Stable13
NbS2Metallic / not reported0.0000Stable12
Te2Mo0.77–1.23 eV0.0000Stable10
TiS30.31 eV0.0000Stable10
TiSe20.68–1.28 eV0.0000Stable10
WSe21.04–1.83 eV0.0000Stable10
ReTe20.63–4.54 eV0.0000On hull (stable)—0
WS31.01–1.17 eV0.2350Above hull—0
MoTe20.59–1.07 eV0.0000On hull (stable)—0
Mo2Se0.31 eV1.0710Above hull—0
NbSMetallic / not reported0.0489Metastable10
NbSe2Metallic / not reported0.0000Stable10
NbTe2Metallic / not reported0.0000Stable10
TeMo20.76 eV0.7986Above hull—0
Nb2Se90.67–0.79 eV0.0000Stable10
NbSe3Metallic / not reported0.0000Stable10
Mo3Te40.02 eV0.0000On hull (stable)—1
S2Ti10.53–0.64 eV—Not assessed—2
S3Ti0.23 eV0.0000On hull (stable)—0
Mo2S41.16–1.27 eV—Not assessed—3
Nb3S50.06 eV0.0000Stable10
MoSeMetallic / not reported0.6111Unstable10
Nb2SeMetallic / not reported0.0000Stable10
NbSeMetallic / not reported0.2144Unstable10
NbTeMetallic / not reported0.2700Unstable10
STi0.80 eV0.0000On hull (stable)—0
S2TaMetallic / not reported0.0000On hull (stable)—3
Mo1S21.15–1.33 eV—Not assessed—3
MoSMetallic / not reported0.4231Unstable10
S4Ti20.41 eV—Not assessed—2
TaTeMetallic / not reported0.4930Unstable10
Ta2Te3Metallic / not reported0.0000Stable10
S8Ti40.17–0.37 eV—Not assessed—2
Nb2Se3Metallic / not reported0.0000Stable10
Nb3Se4Metallic / not reported0.0000Stable10
ReTeMetallic / not reported0.8415Unstable10
TaTe2Metallic / not reported0.0000Stable10
MoS60.22 eV1.2937Above hull—0
Reference

Frequently Asked Questions

How many transition-metal dichalcogenides are in the database?

1,096 transition-metal dichalcogenides are tracked, of which 0 have multi-source DFT validation and 44 have documented synthesis routes.

More questions
What is the most data-rich transition-metal dichalcogenide?
MoS2 is the most thoroughly characterized, with 264 reported structures.
Which transition-metal dichalcogenide has the widest band gap?
Among the top compounds, MoS2 has the widest reported DFT band gap (5.31 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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