Abstract Two-dimensional (2D) materials unique properties and their promising applications in post-silicon microelectronics have attracted significant attention in the past decade. Recently, ferromagnetic order with out-of-plane easy axis in a monolayer of CrI3 has been observed and reported, with a Curie temperature of 45 K. Here we study, using density functional theory (DFT) calculations, how hydrogen and oxygen adsorption affects the structural, electronic, and magnetic properties of a CrI3 monolayer. Our results show that while the structure remains almost unchanged by the adsorption of hydrogen, adsorption of oxygen completely distorts it. We have also found that both the adsorption of hydrogen and oxygen atoms significantly influences the electronic and magnetic properties of the monolayer. While hydrogen quenches the magnetic moments of Cr atoms, oxygen introduces an impurity band in the gap. Interestingly, we find a strong enhancement of the Curie temperature by full hydrogenation, while the results are not conclusive for O. This result suggests a simple and effective approach to manipulate the electronic and magnetic properties of 2D magnets for spintronics applications.

中文翻译：

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通过氢氧吸附显着提高单层 CrI3 中的居里温度：第一性原理计算

摘要 二维 (2D) 材料的独特性能及其在后硅微电子学中的有前景的应用在过去十年中引起了极大的关注。最近，已观察到并报道了单层 CrI3 中具有平面外易轴的铁磁有序，居里温度为 45 K。在这里，我们使用密度泛函理论 (DFT) 计算研究氢和氧吸附如何影响CrI3 单层的结构、电子和磁性特性。我们的结果表明，虽然结构因吸附氢而几乎保持不变，但吸附氧却使其结构完全变形。我们还发现氢原子和氧原子的吸附都会显着影响单层的电子和磁性。当氢淬灭 Cr 原子的磁矩时，氧在间隙中引入杂质带。有趣的是，我们发现完全氢化可大大提高居里温度，而对于 O 的结果尚无定论。该结果表明了一种简单有效的方法来操纵用于自旋电子学应用的 2D 磁体的电子和磁性。