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

2025/06/06 by Timur Biktagirov, Biktagirov, Timur, W. G. Schmidt +13 · 2 citations
Materials Science · Energy · #2D Materials and Applications #Iron-based superconductors research #Advanced Photocatalysis Techniques

paper · doi:10.48550/arxiv.2506.06553

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 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.

Citations

• Defect complexes in CrSBr revealed through electron microscopy and deep learning
• Probing defects and spin-phonon coupling in CrSBr via resonant Raman scattering
• Quantum point defects in 2D materials: The QPOD database
• Core Electron Binding Energies in Solids from Periodic All-Electron Δ-Self-Consistent-Field Calculations
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Strongly Constrained and Appropriately Normed Semilocal Density Functional
• QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
• Generalized Gradient Approximation Made Simple
• Magnetic properties of CrSBr

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