Graphene Nanoribbons Enhancing the Electronic Conductivity and Ionic Diffusion of Graphene Electrodes for High-Performance Microsupercapacitors

The electrochemical performance of microsupercapacitors with graphene electrodes is reduced by the issue of graphene sheets aggregation,which limits electrolyte ions penetration into electrode.Increasing the space between graphene sheets in electrodes facilitates the electrolyte ions penetration,but sacrifices its electronic conductivity which also influences the charge storage ability.The challenging task is to improve the electrodes’electronic conductivity and ionic diffusion simultaneously,boosting the device’s electrochemical performance.Herein,we experimentally realize the enhancement of both electronic conductivity and ionic diffusion from 2D graphene nanoribbons assisted graphene electrode with porous layer-uponlayer structure,which is tailored by graphene nanoribbons and self-sacrificial templates ethyl cellulose.The designed electrode-based device delivers a high areal capacitance of 71 mF cm^(-2)and areal energy density of 9.83μWh cm^(-2),promising rate performance,outstanding cycling stability with 97%capacitance retention after 20000 cycles,and good mechanical properties.The strategy paves the way for fabricating high-performance graphene-based MSCs.

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.

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.

Electronic properties of graphene nanoribbon doped by boron/nitrogen pair:a first-principles study

By using the first-principles calculations, the electronic properties of graphene nanoribbon （GNR） doped by boron/nitrogen （B/N） bonded pair are investigated. It is found that B/N bonded pair tends to be doped at the edges of GNR and B/N pair doping in GNR is easier to carry out than single B doping and unbonded B/N co-doping in GNR. The electronic structure of GNR doped by B/N pair is very sensitive to doping site besides the ribbon width and chirality. Moreover, B/N pair doping can selectively adjust the energy gap of armchair GNR and can induce the semimetal-semiconductor transmission for zigzag GNR. This fact may lead to a possible method for energy band engineering of GNRs and benefit the design of graphene electronic device.

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.

A biosensor based on graphene nanoribbon with nanopores:a first-principles devices-design

A biosensor device, built from graphene nanoribbons （GNRs） with nanopores, was designed and studied by first- principles quantum transport simulation. We have demonstrated the intrinsic transport properties of the device and the effect of different nucleobases on device properties when they are located in the nanopores of GNRs. It was found that the device＇s current changes remarkably with the species of nucleobases, which originates from their different chemical compositions and coupling strengths with GNRs. In addition, our first-principles results clearly reveal that the distinguished ability of a device＇s current depends on the position of the pore to some extent. These results may present a new way to read off the nucleobases sequence of a single-stranded DNA （ssDNA） molecule by such GNRs-based device with designed nanopores

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.

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.

Spin-polarized transport in a normal/ferromagnetic/normal zigzag graphene nanoribbon junction

We investigate the spin-dependent electron transport in single and double normal/ferromagnetic/normal zigzag graphene nanoribbon （NG/FG/NG） junctions. The ferromagnetism in the FG region originates from the spontaneous magnetization of the zigzag graphene nanoribbon. It is shown that when the zigzag-chain number of the ribbon is even and only a single transverse mode is actived, the single NG/FG/NG junction can act as a spin polarizer and/or a spin analyzer because of the valley selection rule and the spin-exchange field in the FG, while the double NG/FG/NG/FG/NG junction exhibits a quantum switching effect, in which the on and the off states switch rapidly by varying the cross angle between two FG magnetizations. Our findings may shed light on the application of magnetized graphene nanoribbons to spintronics devices.

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,

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.

Inverse Stone-Thrower-Wales defect and transport properties of 9AGNR double-gate graphene nanoribbon FETs

Defect-based engineering of carbon nanostructures is becoming an important and powerful method to modify the electron transport properties in graphene nanoribbon FETs. In this paper, the impact of the position and symmetry of the ISTW defect on the performance of low dimensional 9AGNR double-gate graphene nanoribbon FET (DG-GNRFET) is investigated. Analyzing the transmission spectra, density of states and current-voltage characteristics shows that the defect effect on the electron transport is considerably varied depending on the positions and the orientations (the symmetric and asymmetric configuration) of the ISTW defect in the channel length. Based on the results, the asymmetric ISTW defect leads to a more controllability of the gate voltages over drain current, and drain current increases more than 5 times. The results have also con rmed the ISTW defect engineering potential on controlling the channel electrical current of DG-AGNR FET.

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.

Adiabatic quantum pump in a zigzag graphene nanoribbon junction

The adiabatic electron transport is theoretically studied in a zigzag graphene nanoribbon （ZGNR） junction with two time-dependent pumping electric fields. By modeling a ZGNR p-n junction and applying the Keldysh Green＇s function method, we find that a pumped charge current is flowing in the device at a zero external bias, which mainly comes from the photon-assisted tunneling process and the valley selection rule in an even-chain ZGNR junction. The pumped charge current and its ON and OFF states can be efficiently modulated by changing the system parameters such as the pumping frequency, the pumping phase difference, and the Fermi level. A ferromagnetic ZGNR device is also studied to generate a pure spin current and a fully polarized spin current due to the combined spin pump effect and the valley valve effect. Our finding might pave the way to manipulate the degree of freedom of electrons in a graphene-based electronic device.

Valley selection rule in a Y-shaped zigzag graphene nanoribbon junction

The valley valve effect was predicted in a straight zigzag graphene nanoribbon （ZGR） p/n junction. In this work, we address a possible valley selection rule in a Y-shaped ZGR junction. By modeling the system as a three-terminal device and calculating the conductance spectrum, we found that the valley valve effect could be preserved in the system and the Y-shaped connection does not mix the valley index or the pseudoparities of quasiparticles. It is also shown that the Y-shaped ZGR device can be used to separate spins in real space according to the unchanged valley valve effect. Our finding might pave a way to manipulate and detect spins in a multi-terminal graphene-based spin device.

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.

Comparison of tunneling currents in graphene nanoribbon tunnel field effect transistors calculated using Dirac-like equation and Schrodinger’s equation

The tunneling current in a graphene nanoribbon tunnel field effect transistor(GNR-TFET) has been quantum mechanically modeled. The tunneling current in the GNR-TFET was compared based on calculations of the Dirac-like equation and Schrodinger’s equation. To calculate the electron transmittance, a numerical approach-namely the transfer matrix method(TMM)-was employed and the Launder formula was used to compute the tunneling current. The results suggest that the tunneling currents that were calculated using both equations have similar characteristics for the same parameters, even though they have different values. The tunneling currents that were calculated by applying the Dirac-like equation were lower than those calculated using Schrodinger’s equation.

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.