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.

Rb吸附石墨烯纳米带电子性质和光学性质的研究

本文基于密度泛函理论的第一性原理方法了计算了Rb、O和H吸附石墨烯纳米带的差分电荷密度、能带结构、分波态密度和介电函数,调制了石墨烯纳米带的电子性质和光学性质,给出了不同杂质影响材料光学特性的规律.结果表明本征石墨烯纳米带为n型直接带隙半导体且带隙值为0.639 eV;Rb原子吸附石墨烯纳米带之后变为n型简并直接带隙半导体,带隙值为0.494 eV;Rb和O吸附石墨烯纳米带变为p型简并直接带隙半导体,带隙值增加为0.996 eV;增加H吸附石墨烯纳米带后,半导体类型变为n型直接带隙半导体,且带隙变为0.299 eV,带隙值相对减小,更有利于半导体发光器件制备.吸附Rb、O和H原子后,石墨烯纳米带中电荷密度发生转移,导致C、Rb、O和H之间成键作用显著.吸附Rb之后,在费米能级附近由C-2p、Rb-5s贡献;增加O原子吸附之后,O-2p在费米能级附近贡献非常活跃,C-2p、Rb-5s和O-2p电子态之间强烈的杂化效应,促使费米能级附近的杂质能级分裂成能带;再增加H原子吸附之后,Rb-4p贡献发生蓝移,O-2p在费米能级附近贡献非常强,费米能级分裂出两条能带.Rb、O和H的吸附后,明显调制了石墨烯纳米带的光学性质.

锯齿型GeSe纳米带的边缘态对整流效应的调控研究

锯齿型硒化锗(ZGeSeNR)是准一维纳米结构的材料,由于其具有特殊的维度特性及优异的电子特性而成为研究热点.本研究使用密度泛函理论和非平衡格林函数结合的方法,系统地研究了边缘结构对锯齿形硒化锗纳米带的电子结构及输运性质的影响.能带结构图显示边缘裸露的ZGeSeNR、P和S原子钝化边缘的ZGeSeNR具有导电的金属性质,用F,Cl,H原子和OH-根离子钝化处理边缘后的ZGeSeNR则表现出半导体性质.基于不同边缘结构的ZGeSeNR构建金属-半导体界面的两电极器件模型,计算出的器件电压-电流曲线证实了边缘态对整流效应的调控作用.特别是裸露-H原子钝化的锯齿型GeSe纳米带(H-ZGeSeNR)器件中的整流比可达到8.7×10^(5).改变该器件结构中散射区内钝化原子的数目来调控整流特性,最高可得到1.1×10^(7)的整流比.研究结果对设计ZGeSeNR纳米整流器提供了重要参考.

石墨烯纳米带的制备技术及应用研究现状

石墨烯具有优异的力学、电学、光学、热学等物理性质,是当前新型材料的研究热点之一,被广泛应用在导电薄膜、储能元件、药物载体以及锂电池等领域。然而,石墨烯无带隙的特点限制其更广泛的应用,因此,通过技术手段打开石墨烯带隙成为学者们亟待解决的新问题。将石墨烯制成石墨烯纳米带(Graphene nanoribbons,GNRs)是打开其带隙的可行办法。因此,本文梳理了制备GNRs的不同方法,综述了其制备原理和研究进展,并对比了其优点和不足,提出了将不同方法的优点相互结合的复合制备方法,以实现可控、高效、高质量制备GNRs,最后介绍了GNRs在高性能传感器、场效应晶体管和光电探测器领域应用的研究进展和未来发展趋势。这对GNRs进一步应用在纳米器件中有一定的指导意义。

边修饰GeS_(2)纳米带的电子特性及调控效应

GeS_(2)单层已成功制备,为了进一步扩展其应用范围以及发现新的物理特性,我们构建扶手椅型GeS_(2)纳米带(AGeS_(2)NR)模型,并采用不同浓度的H或O原子进行边缘修饰,且对其结构稳定性、电子特性、载流子迁移率以及物理场调控效应进行深入研究.研究表明边修饰纳米带具有良好的能量与热稳定性.裸边纳米带是无磁半导体,而边修饰能改变AGeS_(2)NR的带隙,使其成为宽带隙或窄带隙半导体,或金属,这与边缘态消除或部分消除或产生杂化能带有关,所以边缘修饰调控扩展了纳米带在电子器件及光学器件领域的应用范围.此外,计算发现载流子迁移率对边缘修饰十分敏感,可以调节纳米带载流子迁移率(电子、空穴)的差异达到1个数量级,同时产生载流子极化达到1个数量级.研究还表明半导体性纳米带在较大的应变范围内具有保持电子相不变的鲁棒性,对于保持相关器件电子输运的稳定性是有益的.绝大部分半导体性纳米带在较高的外电场作用下,都具有保持半导体特性不变的稳定性,但带隙随电场增大而明显变小.总之,本研究为理解GeS_(2)纳米带特性并研发相关器件提供了理论分析及参考.

改性石墨烯纳米带/双马来酰亚胺复合材料的摩擦学性能

为了改善石墨烯与双马来酰亚胺(BMI)树脂的相容性,并使其在摩擦过程中快速形成高质量自润滑转移膜,用超支化聚硅氧烷(HBPSi)和Ni纳米粒子共同改性石墨烯纳米带(GNRs),制备了HBPSi/Ni/GNRs复合粒子,将其引入到BMI树脂中制备出HBPSi/Ni/GNRs/BMI复合材料。采用FTIR、SEM、TEM、摩擦磨损试验机及分子动力学模拟对复合粒子的结构、形貌及添加量和复合材料的摩擦学性能的影响进行了考察,并探究了其摩擦磨损机理。结果表明,HBPSi和Ni纳米粒子成功负载到GNRs表面上。与GNRs相比,HBPSi/Ni/GNRs复合粒子能够显著提升BMI复合材料的摩擦学性能。当HBPSi/Ni/GNRs复合粒子添加量(质量分数)为0.6%时,HBPSi/Ni/GNRs/BMI复合材料的摩擦系数和体积磨损率均降至最低,分别为0.18和1.9×10^(-6)mm^(3)/(N·m)。HBPSi/Ni/GNRs复合粒子与BMI树脂强的界面作用是导致其复合材料抗剪切能力提升的关键。

Valley-dependent transport in a mescoscopic twisted bilayer graphene device

We study the valley-dependent electron transport in a four-terminal mesoscopic device of the two monolayer graphene nanoribbons vertically stacked together, where the intersection forms a bilayer graphene lattice with a controllable twist angle. Using a tight-binding lattice model, we show that the longitudinal and transverse conductances exhibit significant valley polarization in the low energy regime for small twist angles. As the twist angle increases, the valley polarization shifts to the high energy regime. This arises from the regrouping effect of the electron band in the twisted bilayer graphene region. But for relatively large twist angles, no significant valley polarization is observed. These results are consistent with the spectral densities of the twisted bilayer graphene.

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.

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.

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.

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,

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.

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.

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.

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.

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.

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.

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.

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.

Edge effects on the characteristics of uranium diffusion on graphene and graphene nanoribbons

The first principles density-functional theoretical calculations of U adatom adsorption and diffusion on a planar graphene and quasi-one-dimensional graphene nanoribbons（GNRs） are performed. An energetic preference is found for U adatom diffusing to the hollow sites of both graphene and GNRs surface. A number of U distinctive diffusion paths either perpendicular or parallel to the ribbon growth direction are examined. The edge effects are evidenced by the calculated energy barriers of U adatom diffusion on armchair and zigzag nanoribbons surfaces. The calculation results indicate that the diffusion of U adatom from the inner site toward the edge site is a feasible process, particularly in zigzagGNR. It is viable to control the initial morphology of nuclear carbon material to retard the diffusion and concentration of nuclides.