National Laboratory of Solid State Microstructures, Collaborative Innovation Center of Advanced Microstructures, Jiangsu Provincial Key Laboratory for Nanotechnology, Nanjing University, Nanjing 210093, China.
Phys Chem Chem Phys. 2018 May 23;20(20):14166-14173. doi: 10.1039/c8cp01727a.
To obtain high-performance spintronic devices with high integration density, two-dimensional (2D) half-metallic materials are highly desired. Herein, we proposed a stable 2D material, i.e., the Mg3C2 monolayer, with a honeycomb-kagome lattice based on the particle-swarm optimization algorithm and first-principles calculations. This monolayer is an anti-ferromagnetic (AFM) semiconductor in its ground state. We have also demonstrated that a transition from an AFM semiconductor to a ferromagnetic half-metal in this 2D material can be induced by carrier (electron or hole) doping. The half-metallicity arises from the 2pz orbitals of the carbon (C) atoms for the electron-doped system and from the C 2px and 2py orbitals in the case of hole doping. Our findings highlight a new promising material with controllable magnetic and electronic properties towards 2D spintronic applications.
为了获得具有高集成密度的高性能自旋电子器件，人们非常希望使用二维（2D）半金属材料。在此，我们基于粒子群优化算法和第一性原理计算，提出了一种稳定的 2D 材料，即具有蜂窝- kagome 晶格的 Mg3C2 单层。该单层在基态下为反铁磁（AFM）半导体。我们还证明，通过载流子（电子或空穴）掺杂，可以使这种 2D 材料从 AFM 半导体转变为铁磁半金属。半金属性来自于电子掺杂系统中碳原子（C）的 2pz 轨道，以及空穴掺杂时 C 2px 和 2py 轨道。我们的研究结果突出了一种具有可控磁性和电子性质的新型有前途的材料，有望应用于 2D 自旋电子学。
