Lithium Intercalation in the Anisotropic van der Waals Magnetic Semiconductor CrSBr

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Hauptverfasser: Mosina, Kseniia, Söll, Aljoscha, Sturala, Jiri, Veselý, Martin, Levinský, Petr, Dirnberger, Florian, Materzanini, Giuliana, Marzari, Nicola, Rignanese, Gian-Marco, Radatović, Borna, Sedmidubsky, David, Sofer, Zdeněk
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Veröffentlicht: 2025
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author Mosina, Kseniia
Söll, Aljoscha
Sturala, Jiri
Veselý, Martin
Levinský, Petr
Dirnberger, Florian
Materzanini, Giuliana
Marzari, Nicola
Rignanese, Gian-Marco
Radatović, Borna
Sedmidubsky, David
Sofer, Zdeněk
author_facet Mosina, Kseniia
Söll, Aljoscha
Sturala, Jiri
Veselý, Martin
Levinský, Petr
Dirnberger, Florian
Materzanini, Giuliana
Marzari, Nicola
Rignanese, Gian-Marco
Radatović, Borna
Sedmidubsky, David
Sofer, Zdeněk
contents 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 in-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.
format Preprint
id arxiv_https___arxiv_org_abs_2505_15663
institution arXiv
publishDate 2025
record_format arxiv
spellingShingle Lithium Intercalation in the Anisotropic van der Waals Magnetic Semiconductor CrSBr
Mosina, Kseniia
Söll, Aljoscha
Sturala, Jiri
Veselý, Martin
Levinský, Petr
Dirnberger, Florian
Materzanini, Giuliana
Marzari, Nicola
Rignanese, Gian-Marco
Radatović, Borna
Sedmidubsky, David
Sofer, Zdeněk
Materials Science
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 in-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.
title Lithium Intercalation in the Anisotropic van der Waals Magnetic Semiconductor CrSBr
topic Materials Science
url https://arxiv.org/abs/2505.15663