Yang Qiang, Hu Xiaohui, Shen Xiaodong, Krasheninnikov Arkady V, Chen Zhongfang, Sun Litao
College of Materials Science and Engineering, Nanjing Tech University, Nanjing 211816, China.
Jiangsu Collaborative Innovation Center for Advanced Inorganic Function Composites, Nanjing Tech University, Nanjing 211816, China.
ACS Appl Mater Interfaces. 2021 May 12;13(18):21593-21601. doi: 10.1021/acsami.1c01701. Epub 2021 Apr 27.
Among first experimentally discovered two-dimensional (2D) ferromagnetic materials, chromium triiodide (CrI) monolayers have attracted particular attention due to their potential applications in electronics and spintronics. However, the Curie temperature of the CrI monolayer is below room temperature, which greatly limits practical development of the devices. Herein, using density functional theory calculation, we explore how the electronic and magnetic properties of CrI monolayers change upon adsorption of 3d transition-metal (TM) atoms (from Sc to Zn). Our results indicate that the electronic properties of the TM-CrI system can be tuned from semiconductor to metal/half-metal/spin gapless semiconductor depending on the choice of the adsorbed TM atoms. Moreover, the adsorption can improve the ferromagnetic stability of CrI monolayers by increasing both magnetic moments and . Notably, of CrI with Sc and V adatoms can be increased by nearly a factor of 3. We suggest postsynthesis doping of 2D CrI by deposition of TM atoms as a new route toward potential applications of TM-CrI systems in nanoelectronic and spintronic devices.
在最早通过实验发现的二维（2D）铁磁材料中，三碘化铬（CrI）单层因其在电子学和自旋电子学中的潜在应用而备受关注。然而，CrI单层的居里温度低于室温，这极大地限制了器件的实际发展。在此，我们使用密度泛函理论计算，探究3d过渡金属（TM）原子（从Sc到Zn）吸附在CrI单层上时，其电子和磁性特性如何变化。我们的结果表明，根据所吸附TM原子的选择，TM-CrI体系的电子特性可以从半导体调谐为金属/半金属/自旋无隙半导体。此外，这种吸附可以通过增加磁矩和[此处原文缺失内容]来提高CrI单层的铁磁稳定性。值得注意的是，CrI与Sc和V吸附原子的[此处原文缺失内容]可以增加近3倍。我们建议通过沉积TM原子对二维CrI进行合成后掺杂，作为实现TM-CrI体系在纳米电子和自旋电子器件中潜在应用的新途径。
