AI 中文总结
研究聚焦CrSBr中缺陷控制问题，通过关联化学气相传输生长条件与导电原子力显微镜测量的缺陷浓度，利用调整前驱体化学计量比和降低生长温度等方法，降低特征缺陷D*浓度，为生长高质量CrSBr提供策略。
AI 中文摘要
在CrSBr以及许多晶体材料中，缺陷的类型和密度预计会强烈影响材料行为。识别潜在的原子缺陷构型并在生长过程中控制其数量，是理解并最终定制其丰富磁电特性的重要步骤。然而，在化学气相传输（CVT）生长过程中对CrSBr缺陷的系统控制尚未建立。在此，我们将CVT生长条件与使用导电原子力显微镜（CAFM）测量的缺陷浓度相关联。我们聚焦具有强电子指纹的特征缺陷D*，通过优化生长条件将其浓度降低了一个数量级。我们表明，通过调整前驱体化学计量比（富硫和富溴条件抑制缺陷形成）以及在保持相同温度梯度的同时降低绝对生长温度，可以调节缺陷密度。热力学建模和密度泛函理论计算表明，D*最符合与硫相关的空位复合体而非孤立点缺陷。这些结果为生长具有可控缺陷密度的高质量CrSBr提供了实用策略。
英文摘要
In CrSBr, as in many crystalline materials, the type and density of defects are expected to strongly influence material behavior. Identifying the underlying atomic defect configurations and controlling their populations during growth are therefore important steps toward understanding and ultimately tailoring its rich magneto-electrical properties. However, systematic control of defects in CrSBr during chemical vapor transport (CVT) growth has not yet been established. Here, we correlate CVT growth conditions with defect concentrations measured using conductive atomic force microscopy (CAFM). We focus on a characteristic defect with a strong electronic fingerprint, labeled D*, and decrease its concentration by up to an order of magnitude through optimized growth conditions. We show that defect densities can be tuned by adjusting precursor stoichiometry, where sulfur- and bromine-rich conditions suppress defect formation, and by lowering the absolute growth temperatures while maintaining the same temperature gradient. Thermodynamic modeling and density functional theory calculations suggest that D* is most consistent with a sulfur-related vacancy complex rather than an isolated point defect. These results provide practical strategies for growing high-quality CrSBr with controlled defect densities.
Commentsmain: 11 pages, 6 figures, 2 tables; SI: 19 pages, 14 figures
