Transport properties of graphene nanoribbons with side-attached organic molecules

Rosales, Luis; Pacheco, M.; Barticevic, Z.; Latgé, A.; Orellana, P. A.

doi:10.1088/0957-4484/19/6/065402

Cited by 51 publications

(45 citation statements)

References 33 publications

(35 reference statements)

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“…The first-principles calculations and the results of simple tight-binding approximation show that all AGNRs with edge deformation are semiconducting with a finite band gap [24,25]. Due to the semiconducting feature of the AGNRs, their sensing properties were investigated recently, based on the tight-binding approximation [26,27] and the ab initio calculations [28]. By changing the values of hopping integrals and atomic on-site energies for simulating the gas adsorption on the edges of an AGNR and using the coherent potential approximation for studying the effect of finite concentration of gas molecules, the sensing properties of the AGNR were discussed in Ref.…”

Section: Introductionmentioning

confidence: 99%

Modeling of gas adsorption on graphene nanoribbons

Saffarzadeh

2010

Journal of Applied Physics

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We present a theory to study gas molecules adsorption on armchair graphene nanoribbons (AGNRs) by applying the results of ab initio calculations to the single-band tight-binding approximation. In addition, the effect of edge states on the electronic properties of AGNR is included in the calculations. Under the assumption that the gas molecules adsorb on the ribbon sites with uniform probability distribution, the applicability of the method is examined for finite concentrations of adsorption of several simple gas molecules (CO, NO, CO2, NH3) on 10-AGNR. We show that the states contributed by the adsorbed CO and NO molecules are quite localized near the center of original band gap and suggest that the charge transport in such systems cannot be enhanced considerably, while CO2 and NH3 molecules adsorption acts as acceptor and donor, respectively. The results of this theory at low gas concentration are in good agreement with those obtained by density-functional theory calculations.

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Section: Introductionmentioning

confidence: 99%

Modeling of gas adsorption on graphene nanoribbons

Saffarzadeh

2010

Journal of Applied Physics

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“…A spin-polarized current has also been reported in theoretical works on nanoribbons with substitutional boron atoms, 25 where spin-dependent scattering is found. Recently, Rosales et al 26 studied graphene nanoribbons with organic molecules adsorbed at the ribbon edge using tight binding, and found Fano antiresonances in the conductance.…”

Section: Introductionmentioning

confidence: 99%

Ab initiostudy of spin-dependent transport in carbon nanotubes with iron and vanadium adatoms

et al. 2008

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We present an ab initio study of spin dependent transport in armchair carbon nanotubes with transition metal adsorbates, iron or vanadium. We neglect the effect of tube curvature and model the nanotube by graphene with periodic boundary conditions. A density functional theory based nonequilibrium Green's function method is used to compute the electronic structure and zero-bias conductance. The presence of the adsorbate causes a strong scattering of electrons of one spin type only. The scattering is shown to be due to coupling of the two armchair band states to the metal 3d orbitals with matching symmetry causing Fano resonances appearing as dips in the transmission function. The spin type (majority/minority) being scattered depends on the adsorbate and is explained in terms of d-state filling. The results are qualitatively reproduced using a simple tight-binding model, which is then used to investigate the dependence of the transmission on the nanotube width. We find a decrease in the width of the transmission dip as the tube-size increases.

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“…The possible reasons include the scattering on rough boundaries [3], quantum blockade due to topological defects [10], loop currents around the body vacancies or impurities [11,12], modification in electronic structure [13][14][15][16] since the edge absorptions, and even the Coulomb blockade effects [2] because of the 'bottleneck' structures. Furthermore, some previous studies [3,6] also indicated that when the ribbon width comes to tens of nanometers and modest disorders exist on both edges, ZGNRs and AGNRs do not show any difference on conductance.…”

Section: Introductionmentioning

confidence: 99%