Ultrafast Charge Transfer in Lithium-Ion and Water-Intercalated MoS<sub>2</sub>/WS<sub>2</sub> Heterostructures.
basic_science · Level V
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- Record sourced from PubMed, PMID 39665777.
- Also identified by DOI 10.1021/acs.nanolett.4c05033.
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Abstract
Heterostructures of monolayer transition metal dichalcogenides such as MoS<sub>2</sub> and WS<sub>2</sub> are promising for applications in optoelectronics and photocatalysis. However, the strong interlayer coupling in MoS<sub>2</sub>/WS<sub>2</sub> heterostructures results in indirect bandgaps that significantly hinder their performance and efficiency in practical applications. Here, we use first-principles calculations to demonstrate an effective method to weaken interlayer coupling in MoS<sub>2</sub>/WS<sub>2</sub> heterostructures by intercalating lithium ions with water molecules. This approach results in a direct bandgap while maintaining the type-II band alignment. Interestingly, the charge transfer process in the intercalated MoS<sub>2</sub>/WS<sub>2</sub> heterostructures is greatly accelerated, which is attributed to the enhanced nonadiabatic coupling between different energy states and the inversion of the effective electric field within the heterostructures. Our results provide a strategy for achieving ultrafast charge transfer in MoS<sub>2</sub>/WS<sub>2</sub> heterostructures via intercalation and offer insight into modulation of other van der Waals materials for enhanced performance.