Oxidation Dynamics in Transition Metal Dichalcogenides

Transition metal dichalcogenides (TMDs) are a class of atomically thin semiconductors whose surface chemistry strongly influences their electronic, optical and mechanical properties. Oxidation dynamics in these materials encompass the nucleation, growth and propagation of oxide phases at defect sites, edges and basal planes under thermal or ambient conditions. Key factors include intrinsic impurities, grain boundaries and the presence of residual metal oxides, which can act as catalysts for further oxidation. Controlled oxidation offers a route to tune bandgaps, create heterojunctions and engineer surface states for device integration, while unwanted degradation poses challenges for long-term stability. Understanding the thermodynamics and kinetics of oxygen adsorption, dissociation and incorporation at the atomic scale is therefore critical. Advances in in situ characterisation have revealed multiple oxidation pathways — from layer-by-layer thinning to the formation of mixed oxide–sulphide solid solutions — with significant implications for electronics, catalysis and sensor applications. Strategies to mitigate undesired corrosion include surface passivation, dopant engineering and the design of van der Waals heterostructures to confine oxygen exposure. The global significance of this research lies in harnessing TMD oxidation for next-generation flexible electronics, energy conversion devices and robust chemical sensors, while preserving material integrity in harsh environments.

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Oxidation Dynamics in Transition Metal Dichalcogenides publication trend

The graph below shows the total number of articles in oxidation dynamics in transition metal dichalcogenides across all publications each year (not limited to Nature Index journals).

Technical terms

Transition Metal Dichalcogenides (TMDs): Layered compounds composed of a transition metal atom sandwiched between two chalcogen atoms, forming two-dimensional semiconductors.

Van der Waals heterostructure: Stacked assembly of different two-dimensional materials held together by weak interlayer van der Waals forces.

Operando spectroscopy: Spectroscopic techniques conducted under actual operating conditions to monitor dynamic changes in material structure and chemistry.

Reactive molecular dynamics: Computational simulation method that uses reactive force fields to model chemical reactions and diffusion at the atomic scale.

References

1. Advances and Applications of Oxidized van der Waals Transition Metal Dichalcogenides. Advanced Science (2024).
2. Operando Study of Thermal Oxidation of Monolayer MoS2. Advanced Science (2021).
3. Oxidation and hydrogenation of monolayer MoS2 with compositing agent under environmental exposure: The ReaxFF Mo/Ti/Au/O/S/H force field development and applications. Frontiers in Nanotechnology (2022).