Electronic properties of β-graphyne bilayers

León, Alejandro; Pacheco, M.

doi:10.1016/j.cplett.2014.12.038

Cited by 15 publications

(8 citation statements)

References 38 publications

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“…Moreover, the ΔE ads energy difference between the curve of graphene and graphyne (see Figure A) stands for the maximum decrease in the adsorption strength in GY with respect to graphene, which is of ∼30% for PAHs with low N H :N C ratio (like graphene) and 12% for PAHs with high N H :N C ratio (like benzene). In this regard, the veracity of the predicted binding energy for the graphene–graphyne interaction (and in general of the Equation ) is well supported by comparison with the binding energies of graphyne bilayers, which are in the range of 19–24 meV/atom . The interaction strength of the graphyne–graphyne interaction is lower than the graphyne–graphene as expected, and the decrease must be of at least 30% as noted above from the Equation and Figure A.…”

Section: Resultssupporting

confidence: 66%

Adsorption of polycyclic aromatic hydrocarbons onto graphyne: Comparisons with graphene

Cortés‐Arriagada

2017

Int J of Quantum Chemistry

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Density functional theory calculations were implemented to expand the knowledge about graphyne and its interaction with polycyclic aromatic hydrocarbons (PAHs). Due to the porous character of graphyne, the adsorption strength of PAHs onto graphyne surfaces is expected to be lower with respect to graphene (a perfect p-extended system). However, there are not quantitative evidences for this assumption. This work shows that the adsorption strength of adsorbed PAHs onto g-graphyne nanosheets (GY) is weakened in 12 2 23% with respect to the adsorption onto graphene, with a decrease of 10 2 20% in the dispersive interactions. The adsorption energies (in eV) of the GY-PAH systems can be straightforward obtained as E ads /eV%0.033N H 1 0.031N C , where N H and N C is the number of H and C atoms in the aromatic molecule, respectively. This equation predicts the binding energy of graphene-graphyne bilayers with a value of $31 meV/atom. Analysis of the electronic properties shows that PAHs behaves as n-dopants for GY, introducing electrons in GY and also reducing its bandgap in up to $0.5 eV. Strong acceptor or donor substituted PAHs decrease the bandgap of g-graphyne in up to $0.8 eV, with changes in its valence or conduction band, depending on the chemical nature of the adsorbate. Finally, these data will serve for future studies related to the bandgap engineering of graphyne surfaces by nonaggressive molecular doping, and for the development of graphyne-based materials with potential applications in the removal of persistent aromatic pollutants. K E Y W O R D S adsorption, bandgap, graphene, graphyne, polycyclic aromatic hydrocarbons Int J Quantum Chem 2017;117:e25346.

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Section: Resultssupporting

confidence: 66%

Adsorption of polycyclic aromatic hydrocarbons onto graphyne: Comparisons with graphene

Cortés‐Arriagada

2017

Int J of Quantum Chemistry

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“…This is similar to one of the most stable stacking modes Aa of the α-graphyne 75 bilayer and also to that of β-graphyne. 76 It is obvious that AA-stacking is not favorable than AB or AC-stacking due to interelectronic repulsions. In the most stable AC-staking mode, two cp-graphyne monolayers are stacked together with a maximum binding energy of 42 meV/atom at an optimal interlayer distance of 3.6 Å.…”

Section: Resultsmentioning

confidence: 99%

Cp-Graphyne: A Low-Energy Graphyne Polymorph with Double Distorted Dirac Points

Nulakani

Subramanian

2017

ACS Omega

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In the present investigation, we have proposed a novel form of two-dimensional (2D) carbon allotropes with the aid of first-principle density functional theory-based calculations. The carbon polymorph is mainly composed of carbon pentagons (cp) and acetylenic linkers and hence named cp-graphyne. This 2D material is energetically more preferable than the rest of the semimetals of graphyne family, including graphdiyne monolayer. Close inspection of lattice dynamics and thermal and mechanical properties demonstrates the excellent dynamic, thermal, and mechanical stabilities of cp-graphyne. Interestingly, cp-graphyne exhibits a semimetallic nature and possesses double distorted Dirac points in the electronic band spectrum. The Fermi velocities ( v f ) of cp-graphyne are highly anisotropic and are predicted to be in the range of 1.50–8.20 × 10 5 m/s. Furthermore, the analysis of structural and electronic properties of the cp-graphyne bilayer discloses the presence of self-doped Dirac-like points nearer to the Fermi level in the electronic spectrum.

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“…The internal electrons of GDY can move quickly even in a small potential field, thus attracting wide attention as OFETs. 45,118,146,150,162,163 Cui et al prepared a GDY doped P- o -FBDTP-C 8 DTBTff OFET (GDY/PFC), leading to the significant improvement of the OFET's electron mobility from 0.002 to 0.69 cm 2 V −1 s −1 (Fig. 8a).…”

Section: Advanced Applications Of Graphdiynementioning

confidence: 99%

“…To date, GDY materials have been explored by many groups and have been proved to have a outstanding performance like GR in optics, electricity and biomedicine. 28–59 The great research and application potentials of GDY in the fields of energy, the environment and health are rewarded by scientists with profound expectation to promote scientific research progress greatly, especially for catalysis. 34,60–63…”

Section: Introductionmentioning

confidence: 99%