The exchange–correlation potential correction to the vacuum potential barrier of graphene edge

Wang, Weiliang; Shao, Junwen; Li, Zhibing

doi:10.1016/j.cplett.2011.12.002

Cited by 19 publications

(7 citation statements)

References 26 publications

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“…Csányi et al [6] introduced the use of non-plane-wave basis functions (as outlined below) and provision of the exterior boundary conditions for the DFT solution from an equivalent classical calculation. Wang et al [7] applied multi-scale DFT to model edges of graphene and open-ended CNTs, and Li [8] extended the method to project the current distribution to a screen.…”

Section: Introductionmentioning

confidence: 99%

Analysis of a capped carbon nanotube by linear-scaling density-functional theory

et al. 2019

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The apex region of a capped (5,5) carbon nanotube (CNT) has been modelled with the DFT package ONETEP, using boundary conditions provided by a classical calculation with a conducting surface in place of the CNT. Results from the DFT solution include the Fermi level and the physical distribution and energies of individual Kohn-Sham orbitals for the CNT tip. Application of an external electric field changes the orbital number of the highest occupied molecular orbital (the HOMO) and consequently changes the distribution of the HOMO on the CNT.

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Section: Introductionmentioning

confidence: 99%

Analysis of a capped carbon nanotube by linear-scaling density-functional theory

et al. 2019

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“…Another reason is that the bond angles' deviations from 120 and charge fluctuation raise the Fermi energy in closed Z-edge relative to the vacuum potential energy. The WF of the closed A-edge is also higher than that of the open A-edge (4.71 eV), 31 15,16 where a is the width of the supercell in X direction, while the bandgap minimum locates near the Gamma point in closed Z-edge graphene ( Fig. 4(a)).…”

Section: Resultsmentioning

confidence: 96%

Potential barrier and band structure of closed edge graphene

Wang

2013

Journal of Applied Physics

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The atomic structure, electron distribution, work function, and band structure of closed edge graphene are investigated with density functional theory. Field emission performance of closed edge graphene is compared with that of open edge graphene. We provide a possible explanation for the field emission microscopy image change after high emission current, which appeals to the experimentalists for further investigation. V C 2013 AIP Publishing LLC. [http://dx.

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“…The exchange-correlation energy has been included in the potential. [16] When the macroscopic field ( 0 F ) is applied to the graphene, electrons will occupy the edge states and screen the applied field. If all edge states were occupied, the induced electrons in the edge region should produce an electric field with magnitude of about 55…”

Section: Resultsmentioning

confidence: 99%

“…It had been found that the Z-edge terminated with OH group has the low local work function of 3.76 eV. [16,17] But the states near the Fermi level have large p E , leading to a large EVBH that is unfavorable to CFE.…”

Section: Introductionmentioning

confidence: 99%

“…[18] The case of O terminated Z-edge is in contrary: the states near the Fermi level locate at the gamma point where p E is vanishing, [19,20] but 0 W is large. [16,17] The ether group terminated Z-edge possesses both of the advantages: the local work function of 3.96 eV is moderate [9,16] and the states near the Fermi level locate at the gamma point. [19] The H terminated Z-edge have various of band structures depending on the density of H. [19,[21][22][23][24][25] Nitrogen surface doping is believed to be able to reduce the work function of carbon.…”

Section: Introductionmentioning

confidence: 99%

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Graphene with the secondary amine-terminated zigzag edge as a line electron emitter

Wang

2012

Appl. Phys. A

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An extraordinary low vacuum barrier height of 2.30 eV has been found on the zigzag-edge of graphene terminated with the secondary amine via the ab initio calculation. This edge structure has a flat band of edge states attached to the gamma point where the transversal kinetic energy is vanishing. We show that the field electron emission is dominated by the flat band. The edge states pin the Fermi level to a constant, leading to an extremely narrow emission energy width. The graphene with such edge is a promising line field electron emitter that can produce highly coherent emission current.

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The exchange–correlation potential correction to the vacuum potential barrier of graphene edge

Cited by 19 publications

References 26 publications

Analysis of a capped carbon nanotube by linear-scaling density-functional theory

Analysis of a capped carbon nanotube by linear-scaling density-functional theory

Potential barrier and band structure of closed edge graphene

Graphene with the secondary amine-terminated zigzag edge as a line electron emitter

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