Adsorbing the 3d-transition metal atoms to effectively modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons
Adsorbing the 3d-transition metal atoms to effectively modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons
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吸附3d过渡金属原子有效调控锯齿状SiC纳米带的电子和磁性行为
DOI：
10.1039/c6cp06717d
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发表时间：
2017
影响因子：
3.3
通讯作者：
Yu Guangtao
中科院分区：
文献类型：
--
作者：
Li Hui;Chen Wei;Shen Xiaopeng;Liu Jingwei;Huang Xuri;Yu Guangtao
在第一性原理计算的基础上，考虑到过渡金属（TM）原子独特的d电子结构和内禀磁矩，提出了一种简单有效的方法，即通过表面吸附Ti，Cr，Mn，Fe和Co等3d过渡金属原子来调控锯齿形SiC纳米带（zSiCNRs）的电子和磁性.结果表明，这些过渡金属原子的吸附与施加电场一样，由于电子从TM原子向衬底的转移，引起衬底zSiCNRs的静电势发生明显变化.这可以打破zSiCNR的磁简并性，并且在TM改性的zSiCNR系统中可以观察到单独的铁磁（FM）或反铁磁（AFM）金属性，甚至有趣的FM或AFM半金属性。此外，所有这些改性体系都可以表现出相当大的吸附能，范围从-0.872 eV到-4.304 eV，这表明它们具有相当高的结构稳定性。这些有趣的发现将有利于促进优秀的SiC基纳米材料在自旋电子学和多功能纳米器件的实际应用在不久的将来。
On the basis of first-principles computations, we propose a simple and effective strategy through surface-adsorbing 3d-transition metal (TM) atoms, including Ti, Cr, Mn, Fe and Co, to modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons (zSiCNRs), in view of the unique d electronic structures and intrinsic magnetic moments of TM atoms. It is revealed that like applying an electric field, the adsorption of these transition metal atoms can induce an evident change in the electrostatic potential of the substrate zSiCNRs owing to the electron transfer from the TM atom to the substrate. This can break the magnetic degeneracy of zSiCNRs and solely ferromagnetic (FM) or antiferromagnetic (AFM) metallicity and even intriguing FM or AFM half-metallicity can be observed in the TM-modified zSiCNR systems. Moreover, all these modified systems can exhibit considerably large adsorption energies ranging from −0.872 eV to −4.304 eV, indicating their considerably high structural stabilities. These intriguing findings will be advantageous for promoting excellent SiC-based nanomaterials in the practical application of spintronics and multifunctional nanodevices in the near future.