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<p>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<sub>i</sub>) stabilized between CrSBr layers as the most favorable shallow donors. Bromine-on-sulfur antisites (Br<sub>S</sub>) and bromine vacancies (V<sub>Br</sub>) are also found to act as potential donors, albeit with deeper ionization energies. Our results shed light on the origin of unintentional <i>n</i>-type doping of CrSBr and pave the way for new strategies for defect control and electronic property tuning in this van der Waals magnet.</p>

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Intrinsic defects as a source of n-type conductivity in CrSBr

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年12月3日

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  • Timur Biktagirov,
  • Wolf Gero Schmidt,
  • Karl Jakob Schiller,
  • Michele Capra,
  • Jonah Elias Nitschke,
  • Lasse Sternemann,
  • Mira Sophie Arndt,
  • Giovanni Zamborlini,
  • Anna Isaeva,
  • Mirko Cinchetti

摘要

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 (Cri) stabilized between CrSBr layers as the most favorable shallow donors. Bromine-on-sulfur antisites (BrS) and bromine vacancies (VBr) are also found to act as potential donors, albeit with deeper ionization energies. Our results shed light on the origin of unintentional 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.