Intrinsic defects as a source of $\textit{n}$-type conductivity in CrSBr

Timur Biktagirov; Wolf Gero Schmidt; Karl Jakob Schiller; Michele Capra; Jonah Elias Nitschke; Lasse Sternemann; Anna Isaeva; Mirko Cinchetti

doi:10.1038/s41699-025-00640-7

arXiv · 2506.06553

Intrinsic defects as a source of $\textit{n}$-type conductivity in CrSBr

Timur Biktagirov·Wolf Gero Schmidt·Karl Jakob Schiller·Michele Capra·Jonah Elias Nitschke·Lasse Sternemann·Anna Isaeva·Mirko Cinchetti

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Abstract

Understanding and controlling native defects is essential for unlocking the full potential of two-dimensional magnetic semiconductors. Here, angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations are used to explore the electronic properties of bulk CrSBr. ARPES measurements reveal clear signatures of conduction band filling in as-grown crystals, indicative of unintentional doping. An analysis of intrinsic defects based on density functional theory (DFT) identifies chromium interstitials ($Cr_i$) stabilized between CrSBr layers as the most favorable shallow donors. Bromine-on-sulfur antisites ($Br_S$) and bromine vacancies ($V_{Br}$) are also found to act as potential donors, albeit with deeper ionization energies. Our results shed light on the origin of unintentional $\textit{n}$-type doping of CrSBr and pave the way for new strategies for defect control and electronic property tuning in this van der Waals magnet.

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Timur Biktagirov, Wolf Gero Schmidt, Karl Jakob Schiller, Michele Capra, Jonah Elias Nitschke, Lasse Sternemann, Anna Isaeva, Mirko Cinchetti. 2025-06-06. Intrinsic defects as a source of $\textit{n}$-type conductivity in CrSBr. https://doi.org/10.1038/s41699-025-00640-7

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