Adsorption of 3d-Transition Metal Atoms: an Effective Strategy to Engineer the Band Structure of Zigzag SiC Nanoribbons
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- 英文论文题名：Adsorption of 3d-Transition Metal Atoms: an Effective Strategy to Engineer the Band Structure of Zigzag SiC Nanoribbons
- 论文作者：Hui Li ; Guangtao Yu ; Wei Chen ; Xuri Huang
- 英文论文作者：Hui Li ; Guangtao Yu ; Wei Chen ; Xuri Huang ; Institute of Theoretical Chemistry ; International Joint Research Laboratory of Nano-Micro Architecture Chemistry ; Jilin University
- 年：2016
- 作者机构：Institute of Theoretical Chemistry,International Joint Research Laboratory of Nano-Micro Architecture Chemistry,Jilin University;
- 英文论文关键词：First-principles computations ; SiC nanomaterials ; Transition metal ; Electronic and magnetic properties
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十分会：纳米体系理论与模拟
- 语种：英文
- 分类号：TB383.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十分会 ; 纳米体系理论与模拟
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：83k
- 原文格式：D
- 会议级别：全国
摘要
On the basis of first-principles computations, we propose a simple and effective strategy through surface-adsorbing 3d-transition metal atoms(e.g. Ti, Cr, Mn and Fe) to modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons(zSiCNRs). It is revealed that adsorbing these transition atoms can induce the evident change of the electrostatic potential in the substrate zSiCNRs, like applying an electric field. This can break the magnetic degeneracy of zSiCNRs, and the sole ferromagnetic(FM) or antiferromagnetic(AFM) metallicity and even intriguing FM or AFM half-metallicity can be achieved, independent of the adsorption position. Moreover, all the transition-metal-modified zSiCNR systems can exhibit the considerable adsorption energies, indicating their considerably high structure stabilities. These intriguing findings will be advantageous for promoting the excellent SiC-based nanomaterials in the application of spintronics and multifunctional nanodevices in the near future.
On the basis of first-principles computations, we propose a simple and effective strategy through surface-adsorbing 3d-transition metal atoms(e.g. Ti, Cr, Mn and Fe) to modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons(zSiCNRs). It is revealed that adsorbing these transition atoms can induce the evident change of the electrostatic potential in the substrate zSiCNRs, like applying an electric field. This can break the magnetic degeneracy of zSiCNRs, and the sole ferromagnetic(FM) or antiferromagnetic(AFM) metallicity and even intriguing FM or AFM half-metallicity can be achieved, independent of the adsorption position. Moreover, all the transition-metal-modified zSiCNR systems can exhibit the considerable adsorption energies, indicating their considerably high structure stabilities. These intriguing findings will be advantageous for promoting the excellent SiC-based nanomaterials in the application of spintronics and multifunctional nanodevices in the near future.
On the basis of first-principles computations, we propose a simple and effective strategy through surface-adsorbing 3d-transition metal atoms(e.g. Ti, Cr, Mn and Fe) to modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons(zSiCNRs). It is revealed that adsorbing these transition atoms can induce the evident change of the electrostatic potential in the substrate zSiCNRs, like applying an electric field. This can break the magnetic degeneracy of zSiCNRs, and the sole ferromagnetic(FM) or antiferromagnetic(AFM) metallicity and even intriguing FM or AFM half-metallicity can be achieved, independent of the adsorption position. Moreover, all the transition-metal-modified zSiCNR systems can exhibit the considerable adsorption energies, indicating their considerably high structure stabilities. These intriguing findings will be advantageous for promoting the excellent SiC-based nanomaterials in the application of spintronics and multifunctional nanodevices in the near future.
引文