Edge-Reconstructed, Few-Layered Graphene Nanoribbons: Stability and Electronic Properties

Gonçalves, Juliana A.; Nascimento, Regiane; Matos, Matheus J. S.; Oliveira, Alan Barros de; Chacham, H.; Batista, Ronaldo J. C.

doi:10.1021/acs.jpcc.7b00532

Cited by 4 publications

(5 citation statements)

References 36 publications

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“…Graphene is attracting increasing attention in physics, chemistry and material research due to its unique laminar crystal structure [ 1 ], high electrical conductivity [ 2 ], high thermal conductivity [ 3 ], excellent flexibility, and mechanical properties [ 4 , 5 , 6 , 7 ]. The chemical reduction of graphene oxide has been regarded as an effective way to achieve large-scale preparation of grapheme [ 8 , 9 , 10 ].…”

Section: Introductionmentioning

confidence: 99%

Effect of Reaction Temperature on Structure, Appearance and Bonding Type of Functionalized Graphene Oxide Modified P-Phenylene Diamine

et al. 2018

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In this study, graphene oxides with different functionalization degrees were prepared by a facile one-step hydrothermal reflux method at various reaction temperatures using graphene oxide (GO) as starting material and p-phenylenediamine (PPD) as the modifier. The effects of reaction temperature on structure, appearance and bonding type of the obtained materials were investigated by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), X-ray photoelectron spectroscopy (XPS), and scanning electron microscopy (SEM). The results showed that when the reaction temperature was 10–70 °C, the GO reacted with PPD through non-covalent ionic bonds (–COO−H3+N–R) and hydrogen bonds (C–OH…H2N–X). When the reaction temperature reached 90 °C, the GO was functionalized with PPD through covalent bonds of C–N. The crystal structure of products became more ordered and regular, and the interlayer spacing (d value) and surface roughness increased as the temperature increased. Furthermore, the results suggested that PPD was grafted on the surface of GO through covalent bonding by first attacking the carboxyl groups and then the epoxy groups of GO.

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Section: Introductionmentioning

confidence: 99%

Effect of Reaction Temperature on Structure, Appearance and Bonding Type of Functionalized Graphene Oxide Modified P-Phenylene Diamine

et al. 2018

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“…We will discuss in the next paragraph cases of unequal amounts of B–C and C–N bonds. Our results on the electronic structure of these stoichiometric zigzag and armchair Gr:BN stripes reveal a behavior similar to that of GNRs with passivated ,,,− or reconstructed edges . That is, zigzag-oriented stripes can present either semiconducting (Figure a) or metallic (Figure c) behaviors depending upon the graphene phase width ( W ) .…”

Section: Resultsmentioning

confidence: 50%

“…The band gap as a function of the width W of armchair-oriented stripes is shown in Figure . Similarly to the behavior of the band gap of armchair nanoribbons, , the band gap of graphene/h-BN stripes oscillates with W . The armchair graphene/h-BN stripes may be divided into three groups depending upon the graphene phase width.…”

Section: Resultsmentioning

confidence: 77%

“…The band gap as a function of the width W of armchair-oriented stripes is shown in Figure 6. Similarly to the behavior of the band gap of armchair nanoribbons, 34,52 the band gap of graphene/h-BN stripes oscillates with W. The armchair graphene/h-BN stripes may be divided into three groups depending upon the graphene phase width. The group represented by n = 3i, where i is an integer, presents the smallest values of the band gap, the group identified by n = 3i + 1 presents intermediate values of the band gap, and the group identified by n = 3i + 2 presents the largest band gaps.…”

Section: G T P H T P H P T S T P S Pmentioning

confidence: 97%

“…Our results on the electronic structure of these stoichiometric zigzag and armchair Gr:BN stripes reveal a behavior similar to that of GNRs with passivated 3,4,30,32−34 or reconstructed edges. 52 That is, zigzagoriented stripes can present either semiconducting (Figure 5a) or metallic (Figure 5c) behaviors depending upon the graphene phase width (W). a It is important to mention that for certain widths zigzag Gr:BN stripes obey Clar's sextet rule.…”

Section: G T P H T P H P T S T P S Pmentioning

confidence: 99%

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Graphene/h-BN In-Plane Heterostructures: Stability and Electronic and Transport Properties

et al. 2019

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We present a first-principles study of structural, electronic, and transport properties of in-plane Gr:BN heterostructures in the form of graphene stripes embedded in a BN matrix. In our calculations, we consider carbon, nitrogen, and boron chemical potentials that are consistent with growth conditions (gas sources and temperatures) at either nitrogen-rich or boron-rich environments. Interestingly, we find that structures with excess of B atoms can be energetically more stable than structures with excess of N atoms even in N-rich growth conditions. The general trend is that N-rich growth conditions favor B/N stoichiometric heterostructures, while B-rich growth conditions favor heterostructures with excess of B atoms at the graphene/BN junctions, such that only B−C bonds occur at both edges of a graphene stripe region embedded in BN. We also investigate the dependence of magnetic properties and the band gap magnitudes of graphene stripe regions embedded in BN with several structural characteristics. We find that graphene stripes with only one bond type (either B−C or N−C) at the graphene/BN edges always present metallic behavior, with zigzag-oriented stripes of this type presenting large magnetic moments. Finally, we obtain the characteristic I−V curves for systems formed by junctions of two graphene stripes embedded in BN, one of them terminated by C−N bonds and the other terminated by C−B bonds. We find that systems of this type should present rectifying behavior.

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Study of the stability and electronic properties of h-BN nanoribbons with reconstructed edges

Gonçalves

Batista

Tromer

et al. 2019

Chemical Physics Letters

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Edge-Reconstructed, Few-Layered Graphene Nanoribbons: Stability and Electronic Properties

Cited by 4 publications

References 36 publications

Effect of Reaction Temperature on Structure, Appearance and Bonding Type of Functionalized Graphene Oxide Modified P-Phenylene Diamine

Effect of Reaction Temperature on Structure, Appearance and Bonding Type of Functionalized Graphene Oxide Modified P-Phenylene Diamine

Graphene/h-BN In-Plane Heterostructures: Stability and Electronic and Transport Properties

Study of the stability and electronic properties of h-BN nanoribbons with reconstructed edges

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