First-Principles Study of Field Emission from Zigzag Graphene Nanoribbons Terminated with Ether Groups
First-Principles Study of Field Emission from Zigzag Graphene Nanoribbons Terminated with Ether Groups
复制标题
醚基锯齿形石墨烯纳米带场发射的第一性原理研究
DOI：
10.1063/1674-0068/28/cjcp1505087
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发表时间：
2015-10
影响因子：
1
通讯作者：
Li, Bin
中科院分区：
文献类型：
--
作者：
Chen, Xin;Li, Bin
采用基于密度泛函理论计算的自洽方法，研究了以C-O-C醚基（包括边缘环状和交替醚基，记为ZGNR-CE和ZGNR-AE）为端基的锯齿型石墨烯纳米带的场发射性能.结果表明，这两种纳米带的场发射主要由布里渊区中心附近的态控制，且接近费米能级。由于ZGNR-CE具有较低的功函数，因此它可以产生比锯齿形石墨烯纳米管更强的发射电流。ZGNR-AE具有几乎完全自旋极化的发射电流，尽管其发射电流不够强。在较低的电场下，单轴应变可以有效地调制它们的发射电流，但ZGNR-AE的自旋极化不随应变的变化而变化。通过对它们的功函数和能带结构的分析，结合边缘偶极子模型，揭示了它们的内在机制。
Field emission properties of zigzag graphenenanoribbons terminated with C-O-C ether groups (including cyclic and alternative ether groups at edge, denoted as ZGNR-CE and ZGNR-AE) are studied by adopting a self-consistent method based on density functional theory calculation. The results show that the field emissions of these two nanoribbons are dominated by states around Brillouin zone center and close to Fermi level. Because of lower work function, the ZGNR-CE can produce much stronger emission current than reconstructed zigzag graphenenanoribbon. The ZGNR-AE has nearly completely spin-polarized emission current, although its emission current is not strong enough. It is also found that under the lower E-field, the uniaxial strain can effectively modulate their emission currents but the spin polarization of ZGNR-AE keeps unchanged with the varied strain. The underlying mechanisms are revealed by combining the analyses of their work functions and band structures with edge dipole model.
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