Xin Chen, Bin Li. First-Principles Study of Field Emission from Zigzag Graphene Nanoribbons Terminated with Ether Groups[J]. Chinese Journal of Chemical Physics , 2015, 28(5): 573-578. doi: 10.1063/1674-0068/28/cjcp1505087
Citation: Xin Chen, Bin Li. First-Principles Study of Field Emission from Zigzag Graphene Nanoribbons Terminated with Ether Groups[J]. Chinese Journal of Chemical Physics , 2015, 28(5): 573-578. doi: 10.1063/1674-0068/28/cjcp1505087

First-Principles Study of Field Emission from Zigzag Graphene Nanoribbons Terminated with Ether Groups

doi: 10.1063/1674-0068/28/cjcp1505087
  • Received Date: 2015-05-01
  • Field emission properties of zigzag graphene nanoribbons 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 recon-structed zigzag graphene nanoribbon. 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 under-lying mechanisms are revealed by combining the analyses of their work functions and bandstructures with edge dipole model.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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First-Principles Study of Field Emission from Zigzag Graphene Nanoribbons Terminated with Ether Groups

doi: 10.1063/1674-0068/28/cjcp1505087

Abstract: Field emission properties of zigzag graphene nanoribbons 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 recon-structed zigzag graphene nanoribbon. 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 under-lying mechanisms are revealed by combining the analyses of their work functions and bandstructures with edge dipole model.

Xin Chen, Bin Li. First-Principles Study of Field Emission from Zigzag Graphene Nanoribbons Terminated with Ether Groups[J]. Chinese Journal of Chemical Physics , 2015, 28(5): 573-578. doi: 10.1063/1674-0068/28/cjcp1505087
Citation: Xin Chen, Bin Li. First-Principles Study of Field Emission from Zigzag Graphene Nanoribbons Terminated with Ether Groups[J]. Chinese Journal of Chemical Physics , 2015, 28(5): 573-578. doi: 10.1063/1674-0068/28/cjcp1505087

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