论文标题
通过氢和氧气吸附在单层CRI3中的居里温度明显提高：第一原理计算
Remarkably enhanced Curie temperature in monolayer CrI3 by hydrogen and oxygen adsorption: A first-principles calculations
论文作者
论文摘要
在过去的十年中，WO维（2D）材料独特的特性及其在后硅微电子中的有希望的应用引起了极大的关注。最近，在CRI3的单层中具有平面外易于轴的铁磁顺序已被观察到，并报告了Curie温度为45K。在这里，我们使用密度函数理论（DFT）计算，氢和氧气的吸附能够影响CRI3 Monolayer的结构，电子和磁性特性。我们的结果表明，虽然结构几乎没有因氢的吸附而保持不变，但氧气的吸附完全扭曲了它。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。尽管氢淬灭Cr原子的磁矩，但氧气在间隙中引入了杂质带。有趣的是，我们发现通过完全氢化对Curie温度有很大的增强，而结果对于O而言并不是结论性。该结果表明，一种简单有效的方法来操纵2D磁铁的电子和磁性特性用于Spintronics应用。
wo-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.
