Structure Of Armchair Graphene Nanoribbons Research Articles

Implications of the edge states for the band structure of armchair graphene nanoribbons

Implications of the edge states for the band structure of armchair graphene nanoribbons

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

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. From the calculated dependence of bandgap on nanoribbon width we observe the identical scaling rule for armchair and zigzag graphenylene ribbons. A family-based classification used for the electronic structure of armchair graphene nanoribbons can not be extended to the case of graphenylene ones. 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.

Effect of Substrate Chemistry on the Bottom-Up Fabrication of Graphene Nanoribbons: Combined Core-Level Spectroscopy and STM Study

Atomically precise graphene nanoribbons (GNRs) can be fabricated via thermally induced polymerization of halogen containing molecular precursors on metal surfaces. In this paper the effect of substrate reactivity on the growth and structure of armchair GNRs (AGNRs) grown on inert Au(111) and active Cu(111) surfaces has been systematically studied by a combination of core-level X-ray spectroscopies and scanning tunneling microscopy. It is demonstrated that the activation threshold for the dehalogenation process decreases with increasing catalytic activity of the substrate. At room temperature the 10,10′-dibromo-9,9′-bianthracene (DBBA) precursor molecules on Au(111) remain intact, while on Cu(111) a complete surface-assisted dehalogenation takes place. Dehalogenation of precursor molecules on Au(111) only starts at around 80 °C and completes at 200 °C, leading to the formation of linear polymer chains. On Cu(111) tilted polymer chains appear readily at room temperature or slightly elevated temperatures. An...

Impact of the metal substrate on the electronic structure of armchair graphene nanoribbons

Plane-wave DFT methods including semi-empirical dispersion correction are used to study in detail the interaction of different types of armchair graphene nanoribbons with Ag(111) and Au(111) surfaces. It is found that the two substrates show considerable differences in their interaction with the nanoribbons, resulting in notably different doping behavior for Au(111) and Ag(111). The obtained results are compared with the available experimental data.

First-principle study of energy band structure of armchair graphene nanoribbons

First-principle calculation is carried out to study the energy band structure of armchair graphene nanoribbons (AGNRs). Hydrogen passivation is found to be crucial to convert the indirect band gaps into direct ones as a result of enhanced interactions between electrons and nuclei at the edge boundaries, as evidenced from the shortened bond length as well as the increased differential charge density. Ribbon width usually leads to the oscillatory variation of band gaps due to quantum confinement no matter hydrogen passivated or not. Mechanical strain may change the crystal symmetry, reduce the overlapping integral of C–C atoms, and hence modify the band gap further, which depends on the specific ribbon width sensitively. In practical applications, those effects will be hybridized to determine the energy band structure and subsequently the electronic properties of graphene. The results can provide insights into the design of carbon-based devices.

Edge and passivation effects in armchair graphene nanoribbons

We report the electronic structure of armchair graphene nanoribbons (acGNRs) with periodic edge roughness. For the unpassivated edges, due to the dangling-bond states, we find, for both pristine and periodically rough acGNRs, the width dependence does not exhibit the hyperbolic trend in the band gap, which is otherwise a characteristic of the passivated acGNRs. The effective mass also does not follow the hyperbolic dependence for the passivated acGNRs with edge roughness. Furthermore, the distinct nonpristine edges, discussed in this paper, have a band-gap opening with and without passivation, since the probability of crossing the quantized wave vector and one of the two Dirac points becomes quite small due to the mixed boundary conditions. We finally report the electronic-structure modulation by applying an external electric field to decrease the band gap to a few meV.

The complex band structure for armchair graphene nanoribbons

Using a tight binding transfer matrix method, we calculate the complex band structure of armchair graphene nanoribbons. The real part of the complex band structure calculated by the transfer matrix method fits well with the bulk band structure calculated by a Hermitian matrix. The complex band structure gives extra information on carrier's decay behaviour. The imaginary loop connects the conduction and valence band, and can profoundly affect the characteristics of nanoscale electronic device made with graphene nanoribbons. In this work, the complex band structure calculation includes not only the first nearest neighbour interaction, but also the effects of edge bond relaxation and the third nearest neighbour interaction. The band gap is classified into three classes. Due to the edge bond relaxation and the third nearest neighbour interaction term, it opens a band gap for N = 3M − 1. The band gap is almost unchanged for N = 3M + 1, but decreased for N = 3M. The maximum imaginary wave vector length provides additional information about the electrical characteristics of graphene nanoribbons, and is also classified into three classes.

Spin-dependent transport in armchair graphene nanoribbon structures with edge roughness effects

We analyze the spin-dependent transport in single ferromagnetic gate structures based on armchair graphene nanoribbon (GNR) using the non-equilibrium Green's function method in a tight binding model. It is shown that the spin polarized current oscillates as a function of the gate-induced barrier height. For perfect GNRs, the larger the energy band gap, the stronger the oscillation of the spin polarization. However, though the edge roughness of the ribbons tends to enlarge the band gap, it also strongly reduces the conductance which finally degrades the spin polarized current.

Controllable spin-dependent transport in armchair graphene nanoribbon structures

Using the nonequilibrium Green’s functions formalism in a tight binding model, the spin-dependent transport in armchair graphene nanoribbons controlled by a ferromagnetic gate is investigated. Beyond the oscillatory behavior of conductance and spin polarization with respect to the barrier height, which can be tuned by the gate voltage, we especially analyze the effects of width-dependent band gap and of the nature of contacts. The oscillation of spin polarization in graphene nanoribbons with a large band gap is strong in comparison with that in infinite graphene sheets. Very high spin polarization (close to 100%) is observed in normal-conductor/graphene/normal-conductor junctions. Moreover, we find that the difference in electronic structure between normal conductor and graphene generates confined states which have a strong influence on the transport properties of the device. This study suggests that the device should be carefully designed to obtain a high controllability of spin-polarized current.

Effect of the non-nearest-neighbor hopping on the electronic structure of armchair graphene nanoribbons

Based on the tight-binding model, the non-nearest-neighbor hopping terms of electrons are taken into account and the energy spectra of the armchair graphene nanoribbons （AGRNs） are given analytically. The changes of the energy band and the gap with the non-nearest-neighbor terms are discussed. The results show that the next-nearest-neighbor term can increase the gap and the third-nearest-neighbor term can narrow the gap. The competition relationship between the edge relaxation and the non-neighbor term is compared. When the width n is odd, the van Hove singularity from graphene sheets leads to the dispersion-less band. When the width of AGRNs goes to infinity, the spectrum of AGRNs tends to that of graphene sheets.