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arXiv · 2305.18560

Point Defects in Two-Dimensional RuCl3

Wenqi Yang·Linghan Zhu·Yan Lu·Erik Henriksen·Li Yang
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Abstract

Defects are crucial in determining a variety of material properties especially in low dimensions. In this work, we study point defects in monolayer alpha-phase Ruthenium (III) chloride (alpha-RuCl3), a promising candidate to realize quantum spin liquid with nearly degenerate magnetic states. Our first-principles simulations reveal that Cl vacancies, Ru vacancies, and oxygen substitutional defects are the most energetically stable point defects. Besides, these point defects break the magnetic degeneracy: Cl vacancies and oxygen substitutional defects energetically favor the zigzag-antiferromagnetic configuration while Ru vacancies favor the ferromagnetic configuration, shedding light on understanding the observed magnetic structures and further defect engineering of magnetism in monolayer {\alpha}-RuCl3. We further calculated their electronic structures and optical absorption spectra. The polarization symmetry of optical responses provides a convenient signature to identify the point defect types and long-range magnetic orders.

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Wenqi Yang, Linghan Zhu, Yan Lu, Erik Henriksen, Li Yang. 2023-05-29. Point Defects in Two-Dimensional RuCl3. https://arxiv.org/abs/2305.18560

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