Polarization Raman spectra of graphene nanoribbons

The on-surface synthesis method allows the fabrication of atomically precise narrow graphene nanoribbons(GNRs),which bears great potential in electronic applications.Here,we synthesize armchair graphene nanoribbons(AGNRs)and chevron-type graphene nanoribbons(CGNRs)array on a vicinal Au(111112)surface using 10,10′-dibromo-9,9′-bianthracene(DBBA)and 6,12-dibromochrysene(DBCh)as precursors,respectively.This process creates spatially wellaligned GNRs,as characterized by scanning tunneling microscopy.AGNRs show strong Raman linear polarizability for application in optical modulation devices.Different from the distinct polarization of AGNRs,only weak polarization exists in CGNRs polarized Raman spectrum,which suggests that the presence of the zigzag boundary in the nanoribbon attenuates the polarization rate as an important factor affecting the polarization.We analyze the Raman activation mode of CGNRs using the peak polarization to expand the application of the polarization Raman spectroscopy in nanoarray analysis.

Effect of Graphene Nanoribbons (TexasPEG) on locomotor function recovery in a rat model of lumbar spinal cord transection

A sharply transected spinal cord has been shown to be fused under the accelerating influence of membrane fusogens such as polyethylene glycol （PEG） （GEMINI protocol）. Previous work provided evidence that this is in fact possible. Other fusogens might improve current results. In this study, we aimed to assess the effects of PEGylated graphene nanoribons （PEG-GNR, and called ＂TexasPEG＂ when prepared as lwt% dispersion in PEG600） versus placebo （saline） on locomotor function recovery and cellular level in a rat model of spinal cord transection at lumbar segment 1 （L1） level. In vivo and in vitro experiments （n -- 10 per experiment） were designed. In the in vivo experiment, all rats were submitted to full spinal cord transection at L1 level. Five weeks later, behavioral assessment was performed using the Basso Beattie Bresnahan （BBB） locomotor rating scale. Immunohistochemical staining with neuron marker neurofilament 200 （NF200） antibody and astrocyt- ic scar marker glial fibrillary acidic protein （GFAP） was also performed in the injured spinal cord. In the in vitro experiment, the effects of TexasPEG application for 72 hours on the neurite outgrowth of SH-SYSY cells were observed under the inverted microscope. Results of both in vivo and in vitro experiments suggest that TexasPEG reduces the formation of glial scars, promotes the regeneration of neurites, and thereby contributes to the recovery of locomotor function of a rat model of spinal cord transfection.

Modulating magnetism of nitrogen-doped zigzag graphene nanoribbons

We present a study of electronic properties of zigzag graphene nanoribbons （ZGNRs） substitutionally doped with nitrogen atoms at a single edge by first principle calculations. We find that the two edge states near the Fermi level sepa- rate due to the asymmetric nitrogen-doping. The ground states of these systems become ferromagnetic because the local magnetic moments along the undoped edges remain and those along the doped edges are suppressed. By controlling the charge-doping level, the magnetic moments of the whole ribbons are modulated. Proper charge doping leads to interest- ing half-metallic and single-edge conducting ribbons which would be helpful for designing graphene-nanoribbon-based spintronic devices in the future.

Negative differential resistance behaviour in N-doped crossed graphene nanoribbons

By using first-principles calculations and nonequilibrium Green＇s function technique, we study elastic transport properties of crossed graphene nanoribbons. The results show that the electronic transport properties of molecular junctions can be modulated by doped atoms. Negative differential resistance （NDR） behaviour can be observed in a certain bias region, when crossed graphene nanoribbons are doped with nitrogen atoms at the shoulder, but it cannot be observed for pristine crossed graphene nanoribbons at low biases. A mechanism for the negative differential resistance behaviour is suggested.

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.

Effect of Chemical Doping on the Electronic Transport Properties of Tailoring Graphene Nanoribbons

The electronic transport properties of a molecular junction based on doping tailoring armchair-type graphene nanoribbons（AGNRs）with different widths are investigated by applying the non-equilibrium Green＇s function formalism combined with first-principles density functional theory.The calculated results show that the width and doping play significant roles in the electronic transport properties of the molecular junction.A higher current can be obtained for the molecular junctions with the tailoring AGNRs with W=11.Furthermore,the current of boron-doped tailoring AGNRs with widths W=7 is nearly four times larger than that of the undoped one,which can be potentially useful for the design of high performance electronic devices.

First principle study of edge topological defect-modulated electronic and magnetic properties in zigzag graphene nanoribbons

Zigzag graphene nanoribbon （ZGNR） is a promising candidate for next-generation spintronic devices. Development of the field requires potential systems with variable and adjustable electromagnetic properties. Here we show a detailed investigation of ZGNR decorated with edge topological defects （ED-ZGNR） synthesized in laboratory by Ruffieux in 2015 [Pascal Ruffieux, Shiyong Wang, Bo Yang, et al. 2015 Nature 531 489]. The pristine ED-ZGNR in the ground state is an antiferromagnetic semiconductor, and the acquired band structure is significantly changed compared with that of perfect ZGNR. After doping heteroatoms on the edge, the breaking of degeneration of band structure makes the doped ribbon a half-semi-metal, and nonzero magnetic moments are induced. Our results indicate the tunable electronic and magnetic properties of ZGNR by deriving unique edge state from topological defect, which opens a new route to practical nano devices based on ZGNR.

Fabrication of sulfur-doped cove-edged graphene nanoribbons on Au(111)

The on-surface synthesis from predesigned organic precursors can yield graphene nanoribbons(GNRs)with atomically precise widths,edge terminations and dopants,which facilitate the tunning of their electronic structures.Here,we report the synthesis of novel sulfur-doped cove-edged GNRs(S-CGNRs)on Au(111)from a specifically designed precursor containing thiophene rings.Scanning tunneling microscopy and non-contact atomic force microscopy measurements elucidate the formation of S-CGNRs through subsequent polymerization and cyclodehydrogenation,which further result in crosslinked branched structures.Scanning tunneling spectroscopy results reveal the conduction band minimum of the S-CGNR locates at 1.2 e V.First-principles calculations show that the S-CGNR possesses an energy bandgap of 1.17 e V,which is evidently smaller than that of an undoped cove-edged GNR(1.7 e V),suggesting effective tuning of the bandgap by introducing sulfur atoms.Further increasing the coverage of precursors close to a monolayer results in the formation of linear-shaped S-CGNRs.The fabrication of S-CGNRs provides one more candidate in the GNR toolbox and promotes the future applications of heteroatom-doped graphene nanostructures.

Fano Resonance Effect in CO-Adsorbed Zigzag Graphene Nanoribbons

Quantum interference plays an important role in tuning the transport property of nano-devices. Using the non- equilibrium Green＇s Function method in combination with density functional theory, we investigate the influence to the transport property of a CO molecule adsorbed on one edge of a zigzag graphene nanoribbon device. Our results show that the CO molecule-adsorbed zigzag graphene nanoribbon devices can exhibit the Fano resonance phenomenon. Moreover, the distance between CO molecules and zigzag graphene nanoribbons is closely related to the energy sites of the Fano resonance. Our theoretical analyses indicate that the Fano resonance would be attributed to the interaction between CO molecules and the edge of the zigzag graphene nanoribbon device, which results in the localization of electrons and significantly changes the transmission spectrum.

N-Doped Zigzag Graphene Nanoribbons on Si(001):a First-Principles Calculation

The structural and electronic properties of N-doped zigzag graphene nanoribbons （N-ZGNRs） adsorbed on Si（001） substrates are investigated with first-principles density functional cMculations. Compared with the free-standing N-ZGNRs, the energy difference between the substitutional doping at the edge and the inner sites is significantly decreased on the Si substrate. The distribution of the extra charge induced by the N substitutional .dopant keeps the Friedel oscillation feature, and is a main effect that influences the C-Si bonding strength. When N is doped in regions with high C-Si bond densities, the strain induced by the dopant also plays an important role in determining the C-Si bonding interactions. Similar to the undoped case, the strong N-ZGNR/Si interaction destroys the antiferromagnetic coupling of the edge states in N-ZGNR, leading to a non-magnetic ground state for the N-ZGNR/Si heterostructures.

Structural and Electronic Properties of Zigzag Graphene Nanoribbons on Si(001)Substrates

We study the adsorption of zigzag graphene nanoribbons （GNRs） on Si（001） substrates using the first-principles density functional theory, exploring the effects of the interface interaction on the structurM and electronic prop- erties of both GNRs and the substrate. By comparing the adsorption structures predicted by the local density approximation, the generalized gradient approximation, and the DFT-D2 approach, we confirm that both edge and inner C atoms of GNRs can form covalent bonds with the substrate. The GNR/substrate interaction destroys the antiferromagnetic coupling of the edge states in GNB.s. The charge transfer from the substrate to GNRs exhibits a complicated pattern and is mainly localized near the C-Si bonds. We also observe a strong perturbation of the surface states and a surface reconstruction transition induced by the GNR adsorption.

Tunable thermoelectric properties in bended graphene nanoribbons

The ballistic thermoelectric properties in bended graphene nanoribbons（GNRs） are systematically investigated by using atomistic simulation of electron and phonon transport. We find that the electron resonant tunneling effect occurs in the metallic–semiconducting linked ZZ-GNRs（the bended GNRs with zigzag edge leads）. The electron-wave quantum interference effect occurs in the metallic–metallic linked AA-GNRs（the bended GNRs with armchair edge leads）.These different physical mechanisms lead to the large Seebeck coefficient S and high electron conductance in bended ZZGNRs/AA-GNRs. Combined with the reduced lattice thermal conduction, the significant enhancement of the figure of merit ZT is predicted. Moreover, we find that the ZTmax（the maximum peak of ZT） is sensitive to the structural parameters. It can be conveniently tuned by changing the interbend length of bended GNRs. The magnitude of ZT ranges from the 0.15 to 0.72. Geometry-controlled ballistic thermoelectric effect offers an effective way to design thermoelectric devices such as thermocouples based on graphene.

Structure Dependence of Excitonic Effects in Chiral Graphene Nanoribbons

We explore the excitonic effects in chiral graphene nanoribbons (cGNRs), whose edges are composed alternatively of armchair-edged and zigzag-edged segments. For cGNRs dominated by armchair edges, their energy gaps and exciton energies decrease with increasing chirality angles, and they, as functions of widths, oscillate with the period of three, while the exciton binding energies do not have such distinct oscillation. On the other hand, for cGNRs dominated by zigzag edges, all the energy gaps, exciton energies, and exciton binding energies show oscillation properties with their widths, due to the interactions between the edge states localized at the opposite zigzag edges. In addition, the triplet excitons are energy degenerate when the electrons are spin-unpolarized, while the degeneracy split when the electrons are spin-polarized. All the studied cGNRs show strong excitonic effects with the exciton binding energies of hundreds of meV.

Single-Parameter Quantum Pumping in Graphene Nanoribbons with Staggered Sublattice Potential

We present a theoretical study of quantum charge pumping in metallic armchair graphene nanoribbons using the Floquet Green function method. A central part of the ribbon acting as the scattering region is supposed to have staggered sublattiee potential to open a finite band gap. A single ae gate is asymmetrically applied to a part of the scattering region to drive the pumping. Corresponding to the gap edges, there are two pumped current peaks with opposite current directions, which can be reversed by changing the position of the ac gate relative to the scattering region. The effects of the parameters, such as the staggered sublattice potential, the driving frequency and the geometric parameters of the structure, on the pumping are discussed.

Electronic Transport Properties of Transition-Metal Terminated Trigonal Graphene Nanoribbons

With the non-equilibrium Green’s function method and density functional theory, we have studied the electronic properties of trigonal graphene nanoribbons, with Fe terminal and H terminal, coupled to gold electrodes. Rectification behavior can be observed when the electrode-molecule contact distance is larger than 2.2 &Aring. The electronic transport is greatly improved in case of Fe terminal which is analyzed in terms of transmission spectra and density of states.

Transport properties of zigzag graphene nanoribbons adsorbed with single iron atom

We have performed density-functional calculations of the transport properties of the zigzag graphene nanoribbon （ZGNR） adsorbed with a single iron atom. Two adsorption configurations are considered, i.e., iron adsorbed on the edge and on the interior of the nanoribbon. The results show that the transport features of the two configurations are similar. However, the transport properties are modified due to the scattering effects induced by coupling of the ZGNR band states to the localized 3d-orbital state of the iron atom. More importantly, one can find that several dips appear in the transmission curve, which is closely related to the above mentioned coupling. We expect that our results will have potential applications in graphene-based spintronic devices,

Electronic Properties of Armchair Graphene Nanoribbons with Oxygenterminated Edges:A Density Functional Study

Armchair graphene nanoribbons with different proportions of edge oxygen atoms are analyzed in this study using the crystal orbital method,which is based on density functional theory.Although buckled edges are present,all the nanoribbons are energetically favorable.Unlike the adjacent edge oxygen atoms,the isolated edge oxygen atoms cause semiconductor-metal transitions by introducing edge states.For graphene nanoribbons with all oxygen atoms on the edges,band gap and carrier mobility vary with ribbon width.Furthermore,this behavior is different from that of hydrogen-passivated graphene nanoribbons because of different effective widths,which are pictorially presented with crystal orbitals.The carrier mobilities are as 18%~65% magnitude as those of hydrogen-passivated nanoribbons and are of the order of 10^3 cm^2·V^-1·s^-1.

Antiferromagnetic ferromagnetic transition in zigzag graphene nanoribbons induced by substitutional doping

Using first-principles calculations based on density functional theory, we show that the ground state of zigzag-edged graphene nanoribbons（ZGNRs） can be transformed from antiferromagnetic（AFM） order to ferromagnetic（FM） order by changing the substitutional sites of N or B dopants. This AFM–FM transition induced by substitutional sites is found to be a consequence of the competition between the edge and bulk states. The energy sequence of the edge and bulk states near the Fermi level is reversed in the AFM and FM configurations. When the dopant is substituted near the edge of the ribbon, the extra charge from the dopant is energetically favorable to occupy the edge states in AFM configuration. When the dopant is substituted near the center, the extra charge is energetically favorable to occupy the bulk states in FM configuration. Proper substrate with weak interaction is necessary to maintain the magnetic properties of the doped ZGNRs. Our study can serve as a guide to synthesize graphene nanostructures with stable FM order for future applications to spintronic devices.

Spin-dependent transport induced by magnetization in zigzag graphene nanoribbons coupled to one-dimensional leads

We study spin transport in a zigzag graphene nanoribbon sample with two ferromagnetic strips deposited on the two sides of the ribbon. A tight-binding Hamiltonian was adopted to describe the sample connected to two one- dimensional leads. Our theoretical study shows that the resonance peaks of conductance for the spin-up and spin-down electrons are separated for the parallel configuration of the ferromagnetic strips, while they are not separated for the case of antiparallel configuration. This means that giant magnetoresistance can be produced at particular energies by altering the configurations of the ferromagnetic strips, and the device can be designed as a spin filter.

Modulated thermal transport for flexural and in-plane phonons in double-stub graphene nanoribbons

Thermal transport properties are investigated for out-of-plane phonon modes （FPMs） and it-plane phonon modes （IPMs） in double-stub graphene nanoribbons （GNRs）. The results show that the quantized thermal conductance plateau of FPMs is narrower and more easily broken by the double-stub structure. In the straight GNRs, the thermal conductance of FPMs is higher in the low temperature region due to there being less cut-off frequency and more low-frequency excited modes. In contrast, the thermal conductance of IPMs is higher in the high temperature region becau~,＇.e of the wider phonon energy spectrum. Furthermore, the thermal transport of two types of phonon modes can be modulated by the double-stub GNRs, the thermal conductance of FPMs is less than that of IPMs in the low temperatures, but it dominates the contribution to the total thermal conductance in the high temperatures. The modulated thermal conclu~＇tanc：e can provide a guideline for designing high-performance thermal or thermoelectric nanodevices based on graphene.