Guo Jiatian, Lu Zhutong, Wang Keyu, Zhao Xiuwen, Hu Guichao, Yuan Xiaobo, Ren Junfeng
School of Physics and Electronics, Shandong Normal University, Jinan 250014, People's Republic of China.
Shandong Provincial Engineering and Technical Center of Light Manipulations & Institute of Materials and Clean Energy, Shandong Normal University, Jinan 250014, People's Republic of China.
J Phys Condens Matter. 2021 Nov 30;34(7). doi: 10.1088/1361-648X/ac394f.
Inspired by the new progress in the research field of two-dimensional valleytronics materials, we propose a new class of transition metal halides, i.e. H-ZrX(X = Cl, Br, I), and investigated their valleytronics properties under the first-principles calculations. It harbors the spin-valley coupling at K and K' points in the top of valence band, in which the valley spin splitting of ZrIcan reach up to 115 meV. By carrying out the strain engineering, the valley spin splitting and Berry curvature can be effectively tuned. The long-sought valley polarization reaches up to 108 meV by doping Cr atom, which corresponds to the large Zeeman magnetic field of 778 T. Furthermore, the valley polarization in ZrXcan be lineally adjusted or flipped by manipulating the magnetization orientation of the doped magnetic atoms. All the results demonstrate the well-founded application prospects of single-layer ZrX, which can be considered as great candidate for the development of valleytronics and spintronics.
受二维谷电子学材料研究领域新进展的启发，我们提出了一类新型过渡金属卤化物，即H-ZrX（X = Cl、Br、I），并在第一性原理计算下研究了它们的谷电子学性质。它在价带顶部的K和K'点处存在自旋-谷耦合，其中ZrI的谷自旋分裂可达115毫电子伏特。通过进行应变工程，可以有效地调节谷自旋分裂和贝里曲率。通过掺杂Cr原子，长期以来寻求的谷极化可达108毫电子伏特，这对应于778特斯拉的大塞曼磁场。此外，通过操纵掺杂磁性原子的磁化方向，可以线性调节或翻转ZrX中的谷极化。所有结果都证明了单层ZrX有充分的应用前景，它可被视为谷电子学和自旋电子学发展的优秀候选材料。
