What question did this study set out to answer?

This work aims to understand lithium intercalation dynamics in the magnetic semiconductor CrSBr.

January 24, 2026Open Access

Lithium Intercalation in the Anisotropic Van Der Waals Semiconductor CrSBr

KMKseniia MosinaUniversity of Chemistry and Technology, Prague ASAljoscha SöllUniversity of Chemistry and Technology, Prague JŠJiří ŠturalaUniversity of Chemistry and Technology, Prague

Key Points

This work aims to understand lithium intercalation dynamics in the magnetic semiconductor CrSBr.
Investigated lithium intercalation using exfoliated CrSBr crystals.
Monitored dynamics through optical and electrical characterization methods.
Performed molecular dynamics simulations to track lithium atom trajectories.
Observed highly anisotropic lithium migration with diffusion coefficients differing by over an order of magnitude.
Migration primarily follows Br chains in the a-direction.
Partial coverage of CrSBr with hBN significantly influences the intercalation process.
Lithium enhances electrical conductivity along the a-axis.

Abstract

ABSTRACT Alkali metal intercalation is an important strategy for doping van der Waals materials. Lithium, in particular, was shown to achieve exceptional charge carrier densities, reaching levels at which fundamental electrical, optical, and magnetic material properties begin to be strongly modified. While lithium is known to be highly volatile, its migration dynamics in anisotropic layered crystals remain poorly understood. In this work, we investigate the intercalation of lithium between layers of the anisotropic magnetic semiconductor CrSBr. Using exfoliated crystals, we are able to monitor the dynamics of the intercalation process in real time through optical and electrical characterization methods. Our measurements reveal highly anisotropic migration of lithium characterized by diffusion coefficients that differ by more than one order of magnitude along a ‐ and b ‐directions. This finding is in good agreement with our molecular dynamics simulations, which show trajectories of lithium atoms primarily follow the Br chains in the a ‐direction. Beyond that, we find that partially covering CrSBr crystals by thin hexagonal boron nitride (hBN) flakes has a significant impact on the intercalation process, and that lithium strongly enhances the electrical conductivity along the a ‐axis. Our method offers a new platform for lithium diffusion studies and encourages further research to pursue the fabrication of lithium‐doped devices.

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