Electronic structure investigation of biphenylene films

Totani, Roberta; Grazioli, Cesare; Zhang, Teng; Bidermane, Ieva; Lüder, Johann; Simone, Monica de; Coreno, Marcello; Brena, Barbara; Lozzi, L.; Puglia, Carla

doi:10.1063/1.4975104

Cited by 16 publications

(12 citation statements)

References 41 publications

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“…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%

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%

Porous graphene and graphenylene nanotubes: Electronic structure and strain effects

Fabris

Junkermeier

Paupitz

2017

Computational Materials Science

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“…The C K-edge NEXAFS spectra of BPBr 2 /Cu(111) prepared at RT, 250 • C and 515 • C is shown in Figure 3. The polarizationdependent NEXAFS [18] showed that the π * resonance of the RT sample was strongly enhanced at normal incidence (NI) of the light, pointing to an almost standing adsorption geometry of the molecules (68 • ± 15 • ) [19,20]. At 250 • C, the polarization dependency was inverted and the π * resonance was, instead, enhanced at grazing incidence (GI).…”

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confidence: 99%

Spectroscopic Evidence of New Low-Dimensional Planar Carbon Allotropes Based on Biphenylene via On-Surface Ullmann Coupling

et al. 2021

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“…In case of nanoporous structures derived from graphene and with well-defined porous network, the porous graphene (PG) [16][17][18][19][20] and graphenylene (GP) can be cited [20][21][22][23]. Unlike the graphene, both PG and GP have a non-null band gap, ~ 3 and ~ 0.8 eV, respectively, as shown in recent work [20].…”

Section: Introductionmentioning

confidence: 84%

Porous silicene and silicon graphenylene-like surfaces: a DFT study

2018

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Nanoporous single-layers surfaces derived from silicene, named porous silicene (PS) and silicenylene (SC) have been studied via periodic density functional theory with a modified B3LYP functional combined with an all-electron Gaussian basis set. The structural, elastic, electronic and vibrational properties of these nanoporous surfaces were simulated and analyzed. The results show that both PS and SC structures had a non-null band gap and a buckled structure such as pristine silicene, besides that they are more susceptible to longitudinal and transversal deformation than silicene. The large and well-defined porous diameter of PS and SC can bring new applications, such as gas separation, filtering and as anode material for lithiumion batteries. These results are a challenge for the experimentalists to synthetize these new nanomaterials, comparing their properties with those described in this work.

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Electronic structure investigation of biphenylene films

Cited by 16 publications

References 41 publications

Porous graphene and graphenylene nanotubes: Electronic structure and strain effects

Porous graphene and graphenylene nanotubes: Electronic structure and strain effects

Spectroscopic Evidence of New Low-Dimensional Planar Carbon Allotropes Based on Biphenylene via On-Surface Ullmann Coupling

Porous silicene and silicon graphenylene-like surfaces: a DFT study

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