A Nonzero Gap Two-dimensional Carbon Allotrope from Porous Graphene

Brunetto, Gustavo; Santos, Bruno I.; Autreto, Pedro Alves da Silva; Machado, Leonardo D.; Paupitz, Ricardo; Galvão, Douglas S.

doi:10.1557/opl.2012.709

Cited by 14 publications

(28 citation statements)

References 41 publications

(43 reference statements)

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“…Other authors discussed the metallic behavior found for structures obtained by the combination of biphenylenes in several configurations [27] which, despite some structural similarities, are different from the structures discussed in the present work, which can present semiconducting or insulating behavior. One of these combinations is the so called graphenylene, which has a small band gap and delocalized frontier orbitals [28][29][30]. A possible route to the synthesis of graphenylene was proposed elsewhere [28] and its experimental realization, although obtained through a different route, was reported recently [31,32].…”

Section: Introductionmentioning

confidence: 99%

“…One of these combinations is the so called graphenylene, which has a small band gap and delocalized frontier orbitals [28][29][30]. A possible route to the synthesis of graphenylene was proposed elsewhere [28] and its experimental realization, although obtained through a different route, was reported recently [31,32]. Further, Schlütter et al reported recently that they were able to synthesize octafunctionalized biphenylene GNRs [33].…”

Section: Introductionmentioning

confidence: 99%

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Porous graphene and graphenylene nanotubes: Electronic structure and strain effects

Fabris

Junkermeier

Paupitz

2017

Computational Materials Science

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a b s t r a c tThe unusual and unique mechanical and electronic properties of nanostructured carbon materials make them useful in the construction of nanodevices. We investigate a new class of structures, called porous nanotubes, which are constructed from two recently synthesized two-dimensional materials, namely the porous graphene (PG) and the two-dimensional carbon allotrope known as graphenylene, also known as Biphenylene Carbon (BPC). We investigate this class of quasi-one-dimensional materials using the density functional tight-binding (DFTB) method to optimize geometries and to calculate electronic structure features of these systems. For each type of porous nanotube, calculations were performed on tubes with several diameters and chiralities. Our results show that the PG nanotubes have a wide band-gap, $ 3:3 eV, and the graphenylene nanotubes have a semiconductor behavior with a band gap around 0.7 eV. They also show that as the diameter of a PG nanotube increases the band-gap decreases, while for the graphenylene nanotube the band gap increases. In both cases, the observed gap variation with increasing diameter is towards the value found for the respective two-dimensional membrane. Calculations on axially strained porous nanotubes show a decrease on the band gap of $ 10% for some chiralities of the PG nanotube and an increase for the graphenylene nanotubes gap that can become as high as 100%. These results are in contrast with the expected behavior for carbon nanotubes, which show a linear dependence between gap opening and applied strain under similar conditions.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Porous graphene and graphenylene nanotubes: Electronic structure and strain effects

Fabris

Junkermeier

Paupitz

2017

Computational Materials Science

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“…Octagon and square structures can exist in carbon monolayers [11][12][13][14] .In this work, we try to explore a new 2D allotrope of VA elements with octagons and squares in their structures, as shown in Fig.1. There are five valence electrons in one atom of VA elements, and each atom is bonded to three neighbors similar to the honeycomb structure, so we expect them to have similar structure parameters and properties.…”

Section: Introductionmentioning

confidence: 99%

Two-dimensional octagon-structure monolayer of nitrogen group elements and the related nano-structures

Zhang

Lee

Wang

et al. 2015

Computational Materials Science

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In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density functional theory (DFT). From our calculations, electronic structures of all monolayers show that they are semiconductors with indirect (N, P, Bi) and direct (As, Sb) band gaps (0.57-2.61eV). Nano-ribbons of three different unpassivated edges and their band structures are also investigated. Because of the reconstruction on the edges and dangling bonds, there exist ferromagnetic edge states in P, As, Sb nano-ribbons with different edges, and a Dirac point near π is found in the band structure of one specific N nano-ribbon. These structures may be useful in future applications, such as semiconductor devices, spintronics, hydrogen storage and quantum computation.

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“…The optimization and calculation of the electronic structure of graphenylene have been reported in Refs. [4,5,6,2]. In these studies, the obtained bandgap values E g sufficiently differ from each other.…”

Section: Introductionmentioning

confidence: 73%

Graphenylene nanoribbons: electronic, optical and thermoelectric properties from first-principles calculations

Meftakhutdinov¹,

Sibatov²,

Kochaev³

2020

J. Phys.: Condens. Matter

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Recently synthesized two-dimensional graphene-like material referred to as graphenylene is a semiconductor with a narrow direct bandgap that holds great promise for nanoelectronic applications. The significant bandgap increase can be provided by the strain applied to graphenylene crystal lattice or by using nanoribbons instead of extended layers. In this paper, we present the systematic study of the electronic, optical and thermoelectric properties of graphenylene nanoribbons using calculations based on the density functional theory. Estimating the binding energies, we substantiate the stability of nanoribbons with zigzag and armchair edges passivated by hydrogen atoms. Electronic spectra indicate that all considered structures could be classified as direct bandgap semiconductors. The absorption coefficient, optical conductivity, and complex refractive index are calculated by means of the first-principles methods and the Kubo-Greenwood formula. It has been shown that graphenylene ribbons effectively absorb visible-range electromagnetic waves. Due to this absorption the conductivity is noticeably increased in this range. The transport coefficients and thermoelectric figure of merit are calculated by the nonequilibrium Green functions method. Summarizing the results, we discuss the possible use of graphenylene films and nanoribbons in nanoelectronic devices.

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A Nonzero Gap Two-dimensional Carbon Allotrope from Porous Graphene

Cited by 14 publications

References 41 publications

Porous graphene and graphenylene nanotubes: Electronic structure and strain effects

Porous graphene and graphenylene nanotubes: Electronic structure and strain effects

Two-dimensional octagon-structure monolayer of nitrogen group elements and the related nano-structures

Graphenylene nanoribbons: electronic, optical and thermoelectric properties from first-principles calculations

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