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.

Electronic and Optical Properties of O-Terminated Armchair Graphene Nanoribbons

The structure, electromagnetic and optical properties of the O-terminated graphene nanorib- bons with armchair edge are studied using first-principles theory. The results show that the O-terminated armchair edge are more stable than the H-terminated ribbons and show metal- lic character. Spin-polarized calculations reveal that the antiferromagnetic state are more stable than the ferromagnetic state. The energy band and density of states analyses show that the O-terminated armchair edge are antiferromagnetic semiconductors. Because of the terminated 0 atoms, the dielectric function has an evident red shift and the first peak is the strongest with its main contribution derived from the highest valence band. The peaks of the dielectric function, reflection, absorption, energy loss are related to the transition of electrons. Our results suggest that the O-terminated graphene nanoribbons have potential applications in nanoelectronics, opto-electric devices.

Three-Terminal Transport of Nonsymmetric T-Shaped Graphene Nanoribbons

In order to explore the transport properties of nonsymmetric three-terminal T-shaped graphene nanoribbons (GNRs) devices,the nonequilibrium Green's function method and Landauer-Buttiker formula were adopted. It shows that the transport properties of T-shaped GNRs are highly sensitive to the details of the leads. The T-shaped GNRs show metallic characteristics when electrons transmit from the metallic GNRs lead to the metallic GNRs lead, while the T-shaped GNRs show semiconducting characteristics when electrons transmit from the metallic GNRs lead to the semiconducting GNRs lead. The conductance between the random two leads can be adjusted by varying the size of the leads.

Negative Differential Resistance and Spin-Filtering Effects in Zigzag Graphene Nanoribbons with Nitrogen-Vacancy Defects

We explore the electronic and transport properties of zigzag graphene nanoribbons （GNRs） with nitrogen-vacancy defects by performing fully self-consistent spin-polarized density functional theory calculations combined with non-equilibrium Green＇s function technique. We observe robust negative di erential resistance （NDR） effect in all examined molecular junctions. Through analyzing the calculated electronic structures and the bias-dependent transmission coefficients, we find that the narrow density of states of electrodes and the bias-dependent effective coupling between the central molecular orbitals and the electrode subbands are responsible for the observed NDR phenomenon. In addition, the obvious di erence of the transmission spectra of two spin channels is observed in some bias ranges, which leads to the near perfect spin-filtering effect. These theoretical findings imply that GNRs with nitrogenvacancy defects hold great potential for building molecular devices.

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.

Alkyl group functionalization-induced phonon thermal conductivity attenuation in graphene nanoribbons

We calculated the room-temperature phonon thermal conductivity and phonon spectrum of alkyl group-functionalized zigzag graphene nanoribbons(ZGNRs) with molecular dynamics simulations. The increase in both chain length and concentration of alkyl groups caused remarkable reduction of phonon thermal conductivity in functionalized ZGNRs. Phonon spectra analysis showed that functionalization of ZGNR with alkyl functional groups induced phonon–structural defect scattering, thus leading to the reduction of phonon thermal conductivity of ZGNR. Our study showed that surface functionalization is an effective routine to tune the phonon thermal conductivity of GNRs, which is useful in graphene thermal-related applications.

Defect engineering on the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons

We investigate the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons(APNRs) containing atomic vacancies with different distributions and concentrations using ab initio density functional calculations. It is found that the atomic vacancies are easier to form and detain at the edge region rather than a random distribution through analyzing formation energy and diffusion barrier. The highly local defect states are generated at the vicinity of the Fermi level, and emerge a deep-to-shallow transformation as the width increases after introducing vacancies in APNRs.Moreover, the electrical transport of APNRs with vacancies is enhanced compared to that of the perfect counterparts. Our results provide a theoretical guidance for the further research and applications of PNRs through defect engineering.

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.

Strain effect on transport properties of hexagonal boron—nitride nanoribbons

The transport properties of hexagonal boron-nitride nanoribbons under the uniaxial strain are investigated by the Green＇s function method. We find that the transport properties of armchair boron-nitride nanoribbon strongly depend on the strain. In particular, the features of the conductance steps such as position and width are significantly changed by strain. As a strong tensile strain is exerted on the nanoribbon, the highest conductance step disappears and subsequently a dip emerges instead. The energy band structure and the local current density of armchair boron nitride nanoribbon under strain are calculated and analysed in detail to explain these characteristics. In addition, the effect of strain on the conductance of zigzag boron-nitride nanoribbon is weaker than that of armchair boron nitride nanoribbon.

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.

Electric field effect in ultrathin zigzag graphene nanoribbons

The electric field effect in ultrathin zigzag graphene nanoribbons containing only three or four zigzag carbon chains is studied by first-principles calculations, and the change of conducting mechanism is observed with increasing in-plane electric field perpendicular to the ribbon. Wider zigzag graphene nanoribbons have been predicted to be spin-splitted for both valence band maximum（VBM） and conduction band minimum（CBM） with an applied electric field and become half-metal due to the vanishing band gap of one spin with increasing applied field. The change of VBM for the ultrathin zigzag graphene nanoribbons is similar to that for the wider ones when an electric field is applied. However, in the ultrathin zigzag graphene nanoribbons, there are two kinds of CBMs, one is spin-degenerate and the other is spin-splitted, and both are tunable by the electric field. Moreover, the two CBMs are spatially separated in momentum space. The conducting mechanism changes from spin-degenerate CBM to spin-splitted CBM with increasing applied electric field. Our results are confirmed by density functional calculations with both LDA and GGA functionals, in which the LDA always underestimates the band gap while the GGA normally produces a bigger band gap than the LDA.

Edge-Dependent Electronic and Magnetic Characteristics of Freestanding β_(12)-Borophene Nanoribbons

This work presents an investigation of nanoribbons cut from β_(12)-borophene sheets by applying the density functional theory. In particular, the electronic and magnetic properties of borophene nanoribbons(BNR) are studied. It is found that all the ribbons considered in this work behave as metals, which is in good agreement with the recent experimental results. β_(12)-BNR has significant diversity due to the existence of five boron atoms in a unit cell of the sheet. The magnetic properties of the ribbons are strongly dependent on the cutting direction and edge profile. It is interesting that a ribbon with a specific width can behave as a normal or a ferromagnetic metal with magnetization at just one edge or two edges. Spin anisotropy is observed in some ribbons, and the magnetic moment is not found to be the same in both edges in an antiferromagnetic configuration. This effect stems from the edge asymmetry of the ribbons and results in the breaking of spin degeneracy in the band structure. Our findings show that β_(12) BNRs are potential candidates for next-generation spintronic devices.

Theoretical Prediction of the Intrinsic Half-metallicity in One-dimensional Cr2NO2 Nanoribbons

One-dimensional Cr2NO2 nanoribbons cut from the oxygen-passivated Cr2NO2 MXene were investigated by using density functional theory. The wide nanoribbons have ferromagnetic ground states and are intrinsic half-metals, independent of their chirality. The half-metallic band gaps of wide nanoribbons are larger than 1 eV, which are large enough for avoiding thermally activated spin flip. The magnetism does not rely on the edge states but originates from all the Cr atoms. Furthermore, the half-metallicity is still robust in an electronic device even if the bias is up to 1 V. Therefore, one-dimensional Cr2NO2 nanoribbons are good candidates for spintronics.

Electronic Transport through a Graphene Nanoribbon Composed of Nanoribbons of Different Widths

Based on non-equilibrium Green’s function method combined with the density functional theory, we have studied the electronic properties of a graphene nanoribbon (GNR) which is composed of two GNRs with different widths. The results show that the electron transmission is greatly modulated by the applied bias. The current of the system displays negative differential resistance effect, which is attributed to the broadening of the transmission gap with the increase of the bias around the Fermi level.

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.

Band engineering of B_2H_2 nanoribbons

Freestanding honeycomb borophene is unstable due to the electron-deficiency of boron atoms. B_2H_2 monolayer, a typical borophene hydride, has been predicted to be structurally stable and attracts great attention. Here, we investigate the electronic structures of B_2H_2 nanoribbons. Based on first-principles calculations, we have found that all narrow armchair nanoribbons with and without mirror symmetry(ANR-s and ANR-as, respectively) are semiconducting. The energy gap has a relation with the width of the ribbon. When the ribbon is getting wider, the gap disappears. The zigzag ribbons without mirror symmetry(ZNR-as) have the same trend. But the zigzag ribbons with mirror symmetry(ZNR-s) are always metallic. We have also found that the metallic ANR-as and ZNR-s can be switched to semiconducting by applying a tensile strain along the nanoribbon. A gap of 1.10 eV is opened under 16% strain for the 11.0-■ ANR-as. Structural stability under such a large strain has also been confirmed. The flexible band tunability of B_2H_2 nanoribbon increases its possibility of potential applications in nanodevices.

Spin Caloritronic Transport of Tree-Saw Graphene Nanoribbons

Using density functional theory combined with non-equilibrium Green's function method, we investigate the spin caloritronic transport properties of tree-saw graphene nanoribbons. These systems have stable ferromagnetic ground states with a high Curie temperature that is far above room temperature and exhibit obvious spin-Seebeck effect. Moreover, thermal colossal magnetoresistance up to 1020% can be achieved by the external magnetic field modulation. The underlying mechanism is analyzed by spin-resolved transmission spectra, current spectra and band structures.