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Li states on a C-H vacancy in graphane: a first-principles study

机译：李先生在Graphane中的C-H空缺中：一项第一原则研究

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Using a hybrid density functional theory approach, we have studied the effect of the interaction of a Li atom with a C-H pair vacancy defect (V-CH) in a graphane monolayer on the thermodynamic stability, structural, magnetic and electronic properties, taking into account the effect of charge doping. We found that a Li atom and charge doping enhanced the thermodynamic stability of a VCH defective graphane monolayer. The Li-V-CH system may likely act as a single deep donor, and can readily compensate the acceptor. The effects of Li introduce more occupied states in the band gap, and there exists strong hybridization between the C 2p states and Li 2s states at the vicinity of the Fermi level (E-F) responsible for the large magnetic moment noted. The -1 charge doping (Li1--V-CH) further populates the occupied states in the band gap, shifting the EF towards the conduction band minimum. Consequently, the Li1--V-CH system possesses spintronic effects such as half-metallic ferromagnetic character and pronounced magnetism. The +1 charge doping (Li1+-V-CH) removes some of the Li induced occupied states, slightly shifting the EF towards the valence band maximum leading to a reduction in the magnetic moment. Our findings give an explanation of the origin of magnetism in a V-CH defective graphane system and suggest a possible practical way of controlling it.
机译：使用混合密度函数理论方法，我们研究了LI Atom在Graphane Monolayer中与CH配对空位缺陷（V-CH）的相互作用的影响，考虑到了热力学稳定性，结构，磁性和电子性质。电荷掺杂的影响。我们发现，锂原子和电荷掺杂增强了VCH有缺陷的石墨单层的热力学稳定性。 Li-V-Ch系统可能充当单一的深供助剂，并且可以容易地补偿受体。 Li的效果在带隙中引入更多占用状态，并且在负责大磁矩的费米水平（E-F）附近的C 2P状态和Li 2S状态之间存在强烈杂交。 -1电荷掺杂（Li1 - V-Ch）进一步填充带隙中的占用状态，将EF朝向传导带的最小偏移。因此，Li1-V-CH系统具有旋转反应效应，例如半金属铁磁特性和明显的磁力。 +1电荷掺杂（Li1 + -V-CH）去除一些LI诱导的占据状态，略微将EF朝向价带的最大值略微移位，导致磁矩的减少。我们的调查结果说明了V-CH缺陷的石墨系统中磁性起源，并提出了一种控制它的实用方式。

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  • 来源
    《RSC Advances》 |2017年第63期|共10页
  • 作者

    Mapasha R. E.; Molepo M. P.; Chetty N.;

  • 作者单位

    Univ Pretoria Dept Phys ZA-0002 Pretoria South Africa;

    Univ South Africa Coll Grad Studies UNISA ZA-0003 Pretoria South Africa;

    Univ Pretoria Dept Phys ZA-0002 Pretoria South Africa;

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  • 正文语种 eng
  • 中图分类 化学;
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