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. 2019 Aug 1;10(15):4417-4421. doi: 10.1021/acs.jpclett.9b01667. Epub 2019 Jul 23.
Exploring two-dimensional (2D) materials with room-temperature ferromagnetism and large perpendicular magnetic anisotropy is highly desirable but challenging. Here, through first-principles calculations, we propose a viable strategy to achieve such materials based on transition metal (TM) embedded borophene nanosheets. Due to electron deficiency, the commonly existent hexagon boron vacancies in various borophene phases serve as intrinsic anchor points for electron-rich transition metals, which not only adsorb strongly upon the vacancies but also favor to be embedded into the vacancies, forming 2D planar hybrid nanosheets. The adsorption-to-embedding transition is feasible thermodynamically and kinetically, owing to its exothermic nature and relatively small kinetic barriers. After embedding, phase transition is further proposed to obtain diverse structures of TM embedded borophenes with versatile magnetic properties. Based on the example of χ phase borophene, several ferromagnetic TM embedded borophene nanosheets with high Curie temperature and large perpendicular magnetic anisotropy have been predicted.
探索具有室温铁磁性和大垂直磁各向异性的二维（2D）材料是非常有必要的，但也具有挑战性。在此，通过第一性原理计算，我们提出了一种基于过渡金属（TM）嵌入硼烯纳米片实现此类材料的可行策略。由于电子缺陷，各种硼烯相中普遍存在的六边形硼空位作为富电子过渡金属的固有锚点，这些过渡金属不仅会强烈吸附在空位上，而且倾向于嵌入空位中，形成二维平面混合纳米片。由于其放热性质和相对较小的动力学势垒，吸附到嵌入的转变在热力学和动力学上都是可行的。嵌入后，进一步提出相变以获得具有多种磁性能的TM嵌入硼烯的不同结构。以χ相硼烯为例，预测了几种具有高居里温度和大垂直磁各向异性的铁磁TM嵌入硼烯纳米片。
