Yu Cuiju, Li Xiangyang, Li Xingxing, Yang Jinlong
Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.
Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.
J Phys Chem Lett. 2021 Dec 16;12(49):11790-11794. doi: 10.1021/acs.jpclett.1c03444. Epub 2021 Dec 3.
Two-dimensional (2D) intrinsic half-metallic materials with room-temperature ferromagnetism, sizable magnetic anisotropy energy (MAE), and wide half-metallic gap are excellent candidates for pure spin generation, injection, and transport in nanospintronic applications. However, until now, such 2D half metallicity has been rarely observed in experiment. In this work, by using first-principles calculations, we design a series of such materials, namely, MnX (X = S, Se, Te) nanosheets, which could be obtained by controlling the thickness of synthesized α-MnX(111) nanofilm to a quintuple X-Mn-X-Mn-X layer. All these nanosheets are dynamically and thermally stable. Electronic and magnetic studies reveal they are intrinsic half metals with high Curie temperatures between 718 and 820 K, sizable MAEs with -1.843 meV/Mn for MnTe nanosheet, and wide half-metallic gaps from 1.55 to 1.94 eV. Above all, the outstanding features of MnX nanosheets make them promising in fabricating nanospintronic devices working at room temperature.
具有室温铁磁性、可观的磁各向异性能量（MAE）和宽半金属能隙的二维（2D）本征半金属材料是纳米自旋电子学应用中纯自旋产生、注入和输运的理想候选材料。然而，到目前为止，这种二维半金属性在实验中很少被观察到。在这项工作中，通过第一性原理计算，我们设计了一系列这样的材料，即MnX（X = S、Se、Te）纳米片，它们可以通过将合成的α-MnX(111)纳米薄膜的厚度控制到一个五重X-Mn-X-Mn-X层来获得。所有这些纳米片在动力学和热学上都是稳定的。电子和磁性研究表明，它们是本征半金属，居里温度高达718至820 K，对于MnTe纳米片，MAE可观，为-1.843 meV/Mn，半金属能隙宽达1.55至1.94 eV。最重要的是，MnX纳米片的突出特性使其在制造室温下工作的纳米自旋电子器件方面具有前景。
