Li Hui, Yu Guangtao, Zhang Zengsong, Ma Yanfeng, Huang Xuri, Chen Wei
Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, International Joint Research Laboratory of Nano-Micro Architecture Chemistry, Jilin University Changchun 130023 People's Republic of China
RSC Adv. 2018 Apr 11;8(24):13167-13177. doi: 10.1039/c8ra01632a. eCollection 2018 Apr 9.
By means of first-principles computations, we first propose a new and effective strategy through adsorbing the magnetic superhalogen MnCl to modulate the electronic and magnetic properties of zigzag- and armchair-edged SiC nanoribbons (zSiCNR and aSiCNR, respectively). In view of its large intrinsic magnetic moment and strong electron-withdrawing ability, the adsorption of magnetic superhalogen MnCl can introduce magnetism in the substrate SiCNR, and simultaneously induce the electron transfer process from SiCNR to MnCl, resulting in the evident increase of electrostatic potential in the ribbon plane, like applying an electric field. As a result, the magnetic degeneracy of pristine zSiCNR can be broken and a robust ferromagnetic half-metallicity or metallicity can be observed in the modified zSiCNR systems, while a robust ferromagnetic half-metallic or spin-gapless-semiconducting behavior can be obtained in the modified aSiCNR systems. Note that both the appealing half-metallicity and spin-gapless-semiconductor behavior are key features which hold promise for future spintronic applications. Moreover, all of these new superhalogen-SiC nanosystems can possess considerably high structural stabilities. These intriguing findings will be advantageous for promoting excellent SiC-based nanomaterials in the applications of spintronics and multifunctional nanodevices in the near future.
通过第一性原理计算，我们首次提出了一种新的有效策略，即吸附磁性超卤素MnCl来调节锯齿形和扶手椅形边缘的SiC纳米带（分别为zSiCNR和aSiCNR）的电子和磁性性质。鉴于其较大的本征磁矩和较强的吸电子能力，磁性超卤素MnCl的吸附可以在基底SiCNR中引入磁性，同时诱导电子从SiCNR转移到MnCl的过程，导致带状平面内静电势明显增加，就像施加电场一样。结果，原始zSiCNR的磁简并性可以被打破，并且在改性的zSiCNR系统中可以观察到稳健的铁磁半金属性或金属性，而在改性的aSiCNR系统中可以获得稳健的铁磁半金属或自旋无隙半导体行为。值得注意的是，吸引人的半金属性和自旋无隙半导体行为都是对未来自旋电子学应用有前景的关键特征。此外，所有这些新的超卤素-SiC纳米系统都可以具有相当高的结构稳定性。这些有趣的发现将有利于在不久的将来在自旋电子学和多功能纳米器件的应用中推广优异的SiC基纳米材料。
