The donor/acceptor edge-modification: an effective strategy to modulate the electronic and magnetic behaviors of zigzag silicon carbon nanoribbons
The donor/acceptor edge-modification: an effective strategy to modulate the electronic and magnetic behaviors of zigzag silicon carbon nanoribbons
复制标题
施主/受主边缘修饰：调节锯齿状硅碳纳米带电子和磁性行为的有效策略
DOI：
10.1039/c3cp52396a
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发表时间：
2013-01-01
影响因子：
3.3
通讯作者：
Chen, Wei
中科院分区：
文献类型：
--
作者：
Ding, Xiuling;Yu, Guangtao;Chen, Wei
基于第一原理计算，我们通过使用电子供体/受体基团，系统地研究了单侧/双边修饰的zSiCNRs的电子和磁性，其中采样了五个化学官能团，即CH3、OH、NH2、CN和NO2。我们的计算结果表明，用供体/受体基团进行边缘修饰可以打破原始 zSiCNR 的磁简并性，并且可以实现有趣的反铁磁 (AFM) 半金属性、AFM 金属性和铁磁 (FM) 金属性。这克服了原始 zSiCNR 中的 FM 金属丰度和 AFM 半金属丰度由于 FM 和 AFM 态之间的能量简并而在即使很小的扰动下也很脆弱的瓶颈。显然，施主/受主基团的边缘修饰可以成为调节zSiCNRs电子和磁性行为的有效策略，这将有利于促进SiC基纳米材料在自旋电子学和多功能纳米器件中的应用。
Based on first principles computations, we systematically investigated electronic and magnetic properties of zSiCNRs with unilateral/bilateral modification by employing electron donor/acceptor groups, where five chemical functional groups are sampled, namely, CH3, OH, NH2, CN and NO2. Our computed results reveal that the edge modification with donor/acceptor groups can break the magnetic degeneracy of pristine zSiCNRs, and intriguing antiferromagnetic (AFM) half-metallicity, AFM metallicity and ferromagnetic (FM) metallicity can be achieved. This overcomes the bottleneck that FM metallicity and AFM half-metallicity in pristine zSiCNRs are vulnerable under even small disturbances, due to the energy degeneracy between the FM and AFM states. Obviously, edge modification with donor/acceptor groups can be an effective strategy to modulate the electronic and magnetic behaviors of zSiCNRs, which will be advantageous for promoting SiC-based nanomaterials in the application of spintronics and multifunctional nanodevices in the near future.