Su Wenxia, Zhang Zhengming, Cao Qingqi, Wang Dunhui, Lu Haiming, Mi Wenbo, Du Youwei
National Laboratory of Solid State Microstructures, Jiangsu Provincial Key Laboratory for Nanotechnology, and Department of Physics, Nanjing University, Nanjing 210093, China.
School of Electronics and Information, Hangzhou Dianzi University, Hangzhou, Zhejiang, 310018, China.
Phys Chem Chem Phys. 2021 Oct 6;23(38):22103-22109. doi: 10.1039/d1cp03707b.
The discovery of two-dimensional monolayer CrI provides a promising possibility for developing spintronic devices. However, the low Curie temperature is an obstacle for practical applications. Here, based on the consideration of the superexchange interaction of ferromagnetic coupling, we investigate the effect of introducing I-vacancies and interstitial H-atoms on the Curie temperature of monolayer CrI by using first-principles calculations and Monte Carlo simulations. Our theoretical conclusions show that the Curie temperature of CrI (CrI), CrI (CrI) and CrIH (CrIH) significantly increases to 97.0, 82.5 and 112.4 K, respectively. Moreover, the magnetic moment of the Cr atom increases from 3.10 to 3.45 and 3.46 in monolayers CrI and CrI, respectively. We provide more alternative approaches to effectively enhance the Curie temperature of monolayer CrI, which will help both theoretical and experimental researchers to directly predict the change in Curie temperature of CrI and its analogs through structural information.
二维单层CrI的发现为开发自旋电子器件提供了一个很有前景的可能性。然而，低居里温度是实际应用中的一个障碍。在此，基于对铁磁耦合超交换相互作用的考虑，我们通过第一性原理计算和蒙特卡罗模拟研究了引入I空位和间隙H原子对单层CrI居里温度的影响。我们的理论结论表明，CrI（CrI）、CrI（CrI）和CrIH（CrIH）的居里温度分别显著提高到97.0、82.5和112.4 K。此外，在单层CrI和CrI中，Cr原子的磁矩分别从3.10增加到3.45和3.46。我们提供了更多有效提高单层CrI居里温度的替代方法，这将有助于理论和实验研究人员通过结构信息直接预测CrI及其类似物居里温度的变化。
