First-principles study of edge-modified armchair graphene nanoribbons

Jippo, Hideyuki; Ohfuchi, Mari

doi:10.1063/1.4804657

Cited by 42 publications

(32 citation statements)

References 30 publications

(18 reference statements)

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“…Therefore, it is highly desirable to make graphene and GNRs functionalized. Jippo et al 10 used H, F, Cl, and OH to passivate AGNRs and found that the halogen elements and OH can lead to the narrowing of bandgaps greatly. Among them, edge modification is one of the most popular chemical methods, by which the electromagnetic properties are modulated significantly.…”

Section: Introductionmentioning

confidence: 99%

Magneto-electronic properties of graphene nanoribbons with various edge structures passivated by phosphorus and hydrogen atoms

Wang

Zhu

et al. 2015

Phys. Chem. Chem. Phys.

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The electronic and magnetic structures of graphene nanoribbons (GNRs) with various edge structures passivated by P atoms are investigated systematically, and compared with H passivation as well. GNRs with the entire reconstructed Klein edge or armchair edge are found to be nonmagnetic regardless of P or H passivation. However, if the edge of GNRs is a mixture of zigzag edge and reconstructed Klein edge, they are nonmagnetic for H passivation but significantly magnetic for P passivation, which could be attributed to the "charge transfer doping" effect. And the corresponding magnetic device shows a noticeable negative differential resistance phenomenon and an excellent spin filtering effect under AP configuration, which originate from the special energy band structure. The GNRs with zigzag edge, reconstructed Klein edge, or mixed edge shapes are all metals in the nonmagnetic state regardless of the H or P atoms involved. The relationship between the energy gap and the width in armchair-edged GNRs by P passivation with a dimer structure also satisfies the 3p periodicity, but different in detail from the case of H passivation. The calculated edge formation energy indicates that P-passivated GNRs are energetically more favorable, suggesting that they can stably exist in the experiment.

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Section: Introductionmentioning

confidence: 99%

Magneto-electronic properties of graphene nanoribbons with various edge structures passivated by phosphorus and hydrogen atoms

Wang

Zhu

et al. 2015

Phys. Chem. Chem. Phys.

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“…The strain changes the electronic property of AGNRs from semiconducting to metallic. 36,37 We calculated the current densities for the model at two bias voltages of 0.5 V and 1.0 V using the NEGF method. The errors in the current densities are shown in Fig.…”

Section: B Accuracy Checks In the Transport Calculationsmentioning

confidence: 99%

“…The electronic structures of AGNRs are sensitive to the structural deformations. 36 Therefore, we here deform only the metal surfaces for the purpose of investigating the ideal transport properties of graphene itself depending on the contacting metals. The artificial lattice compression causes a slight change in the work function from 4.42 eV to 4.53 eV for the Ti(0001) surface and from 5.33 eV to 5.36 eV for the Au(111) surface, where the work function is evaluated as the difference between the Hartree potential in the vacuum and the Fermi energy by placing empty atoms on the metal surfaces.…”

Section: A Interfacesmentioning

confidence: 99%

Electronic transport properties of graphene channel with metal electrodes or insulating substrates in 10 nm-scale devices

Jippo

Ozaki

Okada

et al. 2016

Journal of Applied Physics

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We have studied the electronic transport properties of armchair graphene nanoribbons (AGNRs) bridged between two metal electrodes or supported on insulating substrates in 10 nm-scale devices using the first-principles calculations. The two metal species of Ti and Au are examined as metal electrodes and are compared. The current densities through the AGNR-Ti contact are about 10 times greater than those through the AGNR-Au contact, even though the AGNR width reaches 12 nm. For the insulating substrates, we have investigated the dependence of the channel length on the transport properties using models with two channel lengths of 15.1 and 9.91 nm. Regardless of the channel length, the on/off current ratio is 10 5 for the AGNRs on an O-terminated surface. This ratio is consistent with the recent experiments and is less by factors of 10 16 for the 15.1 nm channel length and 10 8 for the 9.91 nm channel length compared to the freestanding AGNR.

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“…In addition to the edge shapes, the electronic structure also substantially depends on the chemical functional groups attached to the edges. [15][16][17][18][19][20] Hydroxylation of the graphene edges renders the peculiar delocalized state to the graphene edge. The state crosses the Fermi level and provides an electron channel in the vacuum spacing alongside the graphene edges with the free electron nature.…”

Section: Introductionmentioning

confidence: 99%

Energetics of edge oxidization of graphene nanoribbons

Yasuma

Yamanaka

Okada

2018

Jpn. J. Appl. Phys.

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On the basis of the density functional theory, we studied the geometries and energetics of O atoms adsorbed on graphene edges for simulating the initial stage of the edge oxidization of graphene. Our calculations showed that oxygen atoms are preferentially adsorbed onto the graphene edges with the zigzag portion, resulting in a large adsorption energy of about 5 eV. On the other hand, the edges with armchair shape are rarely oxidized, or the oxidization causes substantial structural reconstructions, because of the stable covalent bond at the armchair edge with the triple bond nature. Furthermore, the energetics sensitively depends on the edge angles owing to the inhomogeneity of the charge density at the edge atomic sites.

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First-principles study of edge-modified armchair graphene nanoribbons

Cited by 42 publications

References 30 publications

Magneto-electronic properties of graphene nanoribbons with various edge structures passivated by phosphorus and hydrogen atoms

Magneto-electronic properties of graphene nanoribbons with various edge structures passivated by phosphorus and hydrogen atoms

Electronic transport properties of graphene channel with metal electrodes or insulating substrates in 10 nm-scale devices

Energetics of edge oxidization of graphene nanoribbons

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