Communication: Oscillated band gaps of B/N-codoped α-graphyne

Deng, Xiaohui; Si, Mingsu; Dai, Jiayu

doi:10.1063/1.4769354

Cited by 41 publications

(33 citation statements)

References 38 publications

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“…Approaches similar to those employed for graphene such as doping, diatomic molecules and cations intercalation, can be envisaged. 30 In the same spirit, tight-binding calculations have shown that the band gap of γ-graphyne may be tuned and that Dirac cones may appear if the triple bonds are artificially elongated. 11 In contrast, addition of HF and corresponding symmetry breaking, allows for opening of the band gap of α-graphyne.…”

Section: Resultsmentioning

confidence: 99%

Carbo-graphite: Structural, Mechanical, and Electronic Properties

2013

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The bulk structure of total and partial carbo-mers of graphite, referred to as graphitynes, is investigated by first-principles calculations using the Rutgers-Chalmers nonlocal correlation functional vdW-DF2 in combination with the Cooper's exchange functional C09. This calculation level is shown to perform well for describing graphene and graphite references structures. The ABand ABC-graphityne stackings are predicted to be the most stable, with interlayer distances close to the one of the graphite parent. The atomic sparsity of the 2D-and 3D-α-graphyne materials resulting from the insertion of C 2 units, makes them much softer than the parent graphene or graphite, respectively, but they exhibit the same large elastic anisotropy. The band structures, effective masses of charge carriers, Fermi velocities, and other electronic properties of various bulk graphyne-type carbon allotropes have been calculated and are shown to depend on the number of acetylenic-like linkages between the sp 2 centers and on the stacking mode. Most of the graphitynes are predicted to be graphite-like semi-metals, except the ABC-α-graphityne exhibiting a graphenelike band-structure with two nonequivalent Dirac cones.

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Section: Resultsmentioning

confidence: 99%

Carbo-graphite: Structural, Mechanical, and Electronic Properties

2013

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“…However, the γGYNR has been predicted to be semiconductors exhibiting small carrier effective masses and high carrier mobility like graphene [4]. Previous theoretical researches about dopant have also displayed intriguing electronic or transport properties of GYNR [49, 50, 54, 55]. Previous experimental investigations on the graphdiyne NRs [8, 9] and device without or with N-doping [56, 57] have also been reported recently.…”

Section: Introductionmentioning

confidence: 99%

Spin-Resolved Electronic and Transport Properties of Graphyne-Based Nanojunctions with Different N-Substituting Positions

Zhang

et al. 2019

Nanoscale Res Lett

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Since the rapid development of theoretical progress on the two-dimensional graphyne nanoribbons and nanojunctions, here we investigate the electronic band structures and transport properties for the junctions based on armchair-edged γ-graphyne nanoribbons (AγGYNRs) with asymmetrically nitrogen (N)-substituting in the central carbon hexagon. By employing first-principles calculation, our computational results imply that the number and the location of single or double N-doping can efficiently modulate the electronic energy band, and the N-doping hexagonal rings in the middle of the junction play a vital role in the charge transport. In specific, the effect of negative difference resistance (NDR) is observed, in which possesses the biggest peak to valley ratio reaching up to 36.8. Interestingly, the N-doped junction with longer molecular chain in the central scattering region can induce a more obvious NDR behavior. The explanation of the mechanism in the microscopic level has suggested that the asymmetrically N-doped junction by introducing a longer molecular chain can produce a more notable pulse-like current-voltage dependence due to the presence of a transporting channel within the bias window under a higher bias voltage. In addition, when the spin injection is considered, an intriguing rectifying effect in combination with NDR is available, which is expected to be applied in future spintronic devices.

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“…Compared with the unique physical properties of graphene, graphyne has also been predicted to exhibit unusual properties such as strong anisotropy of elastic, electronic, and optical properties, low fracture stress and Young's modulus, effective masses of charge carrier, and having versatile Dirac cones . Deng et al . used the B and N co‐doped graphyne as a model to investigate the band gap and the electronic structure, and found that the Fermi energy returns around the Dirac point.…”

Section: Introductionmentioning

confidence: 99%

On the Catalytic Activity of Pt Supported by Graphyne in the Oxidation of Ethanol

Wang

2017

ChemistrySelect

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The adsorption of Pt clusters on β- and γ-graphyne (β-GY, γ-GY), graphdiyne (GDY), and graphene (GP) was extensively investigated with density functional theory. Ethanol adsorption and its partial oxidation on the Pt supported by the GY and GP were then explored to address the influence of the supporting materials on the activity of Pt nanoclusters to ethanol oxidation. Among the examined adsorption sites such as the hollow, Csp-Csp, and Csp-Csp2 bonds, the hollow site consisting of multiple triple bonds is the most attractive one to adsorb Pt and Pt4 regardless of β-GY, γ-GY, and GDY. The binding of Pt4 to the GDY is slightly stronger than those of β-GY and γ-GY (binding energy: −3.64, −3.73, and −4.08eV). It is remarkable that the adsorption of Pt4 on GY is 2–3 times stronger than that on GP (−3.6–4.1 vs −1.3 eV), showing that the GY and GDY are better substracts than the GP for the stability of Pt clusters. Furthermore, the potential energy profiles for the oxidation of ethanol show that in spite of the higher energy barrier for the adsorbed ethanol on Pt4 supported by γ-GY than by GP (1.54 vs 1.19eV), the dehydrogenation product and of ethanol on Pt-graphyne is much stabler than that on Pt-graphene, suggesting that graphyne is thermodynamically more favorable than graphene as a subtract for the Pt catalyst.

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Communication: Oscillated band gaps of B/N-codoped α-graphyne

Cited by 41 publications

References 38 publications

Carbo-graphite: Structural, Mechanical, and Electronic Properties

Carbo-graphite: Structural, Mechanical, and Electronic Properties

Spin-Resolved Electronic and Transport Properties of Graphyne-Based Nanojunctions with Different N-Substituting Positions

On the Catalytic Activity of Pt Supported by Graphyne in the Oxidation of Ethanol

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