Stability and Electronic Properties of Biphenylene Based Functionalized Nanoribbons and Sheets

Denis, Pablo A.

doi:10.1021/jp5069895

Cited by 43 publications

(25 citation statements)

References 37 publications

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“…26,27,[29][30][31][32] membranes have also been the subject of several theoretical studies. [34][35][36][37][38][39] These have mainly focused on the electronic properties of the BP membranes and its ribbons and nanotubes where it was found that the pristine sheet is metallic with no band gap. Denis et al 38 investigated hydrogen storage on lithium and calcium decorated BP membrane.…”

Section: Introductionmentioning

confidence: 99%

Biphenylene and Phagraphene as Lithium Ion Battery Anode Materials

Ferguson

Searles

Hankel

2017

ACS Appl. Mater. Interfaces

143

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We present results of density functional theory calculations on the lithium (Li) ion storage capacity of biphenylene (BP) membrane and phagraphene (PhG) which are two-dimensional defected-graphene-like membranes. Both membranes show a larger capacity than graphene, LiC and LiC compared to LiC. We find that Li is very mobile on these materials and does not interact as strongly with the membranes. In the case of BP we also investigated the possible volume expansion on Li insertion. We find a 11% expansion, which is very similar to the one found in graphite. Our findings show that both membranes are suitable materials for lithium ion battery anodes.

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Section: Introductionmentioning

confidence: 99%

Biphenylene and Phagraphene as Lithium Ion Battery Anode Materials

Ferguson

Searles

Hankel

2017

ACS Appl. Mater. Interfaces

143

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“…[36] Biphenylene is predicted to be metallic in the form of a sheet or tube [38] but possessing a band gap in the form of ribbon [38] or by functionalization. [35] Biphenylene sheet can be used for hydrogen storage and in Lithium Ion Batteries (LIB) as it is predicted to adsorb lithium significantly stronger than graphene and graphyne. [34] A recent study suggested potential application of biphenylene-based nanoribbons in electronics and optoelectronics in the visible range.…”

Section: Introductionmentioning

confidence: 99%

Metamorphosis in carbon network: From penta-graphene to biphenylene under uniaxial tension

et al. 2017

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The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today's dire problems. However, an understanding of the mechanism of transformation between carbon allotropes at a microscopic level is crucial for its development into highly desirable materials. In this work we report such a phase transformation between two carbon allotropes, from penta-graphene (a semiconductor) into biphenylene (a metal) under uniaxial loading. Using density functional theory we demonstrated that the phase transformation occurs through a synchronized reorganization of the carbon atoms with a simultaneous drop in energy. The results of this work confirms that penta-graphene is a metastable structure. On the other hand, a rigorous analysis of biphenylene suggests that it is an energetically, mechanically, dynamically and thermally stable structure, both in the form of a sheet and a tube. Its electronic structure suggests that it is metallic in both these forms.Therefore, this work unravels the possibility of phase transition in 2-D carbon systems and thereby designing nano-materials capable of altering their properties in an instant. Furthermore, heating biphenylene sheet at a high temperature (5000K) revealed another phase transformation into a more stable hexa-graphene like structure. This proposes thermal annealing as a possible method of synthesizing one 2-D carbon allotrope from another.

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“…Further, Schlütter et al reported recently that they were able to synthesize octafunctionalized biphenylene GNRs [33]. Another possibility is the combination of these geometries with functionalization [34] that can lead to interesting effects regarding gas adsorption [35]. The new generation of electronics may also be facilitated by producing any of the above structures using boron nitride (BN) or some combination of carbon, boron, and nitrogen atoms [36,37].…”

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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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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Stability and Electronic Properties of Biphenylene Based Functionalized Nanoribbons and Sheets

Cited by 43 publications

References 37 publications

Biphenylene and Phagraphene as Lithium Ion Battery Anode Materials

Biphenylene and Phagraphene as Lithium Ion Battery Anode Materials

Metamorphosis in carbon network: From penta-graphene to biphenylene under uniaxial tension

Porous graphene and graphenylene nanotubes: Electronic structure and strain effects

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