Spin-dependent transport properties of an armchair boron-phosphide nanoribbon embedded between two graphene nanoribbon electrodes

Using non-equilibrium Green׳s function and ab initio calculations we investigate structural, electronic, and transport properties of a junction consisting of armchair hexagonal boron phosphide nanoribbon (ABPNR) contacted by two semi-infinite electrodes composed of armchair graphene nanoribbons (AGNRs). We consider three different configurations including the pristine AGNR–BP–GNR and substitutions for Iron atoms, namely on phosphorus and boron atoms at one edge of the BP nanoribbon. The spin current polarization in all these cases is extracted for each structure and bias. Such hybrid system is found to exhibit not only significant spin-filter efficiency (SFE) but also tunable negative differential resistance (NDR).     

Electronic properties of α-graphyne nanoribbons under the electric field effect

In this paper, we investigate the electronic structure of both armchair and zigzag α-graphyne nanoribbons. We use a simple tight binding model to study the variation of the electronic band gap in α-graphyne nanoribbon. The effects of ribbon width, transverse electric field and edge shape on the electronic structure have been studied. Our results show that in the absence of external electric field, zigzag α-graphyne nanoribbons are semimetal and the electronic band gap in armchair α-graphyne nanoribbon oscillates and decreases with ribbon's width. By applying an external electric field the band gap in the electronic structure of zigzag α-graphyne nanoribbon opens and oscillates with ribbon width and electric field magnitude. Also the band gap of armchair α-graphyne nanoribbon decreases in low electric field, but it has an oscillatory growth behavior for high strength of external electric field.     

扶手椅型石墨纳米带的双空位缺陷效应研究

采用基于密度泛函理论的第一性原理电子结构和输运性质计算,研究了扶手椅型石墨纳米带（具有锯齿边缘）的双空位缺陷效应.研究发现：双空位缺陷的存在并没有改变石墨纳米带的金属特性,但改变了费米面附近的能带结构.同时,双空位缺陷的取向对石墨纳米带的输运性质有很重要的影响.对于奇数宽度的纳米带,斜向双空位缺陷使得石墨带导电性能减弱,而垂直双空位能基本保留原有的线性伏安特性,导电性能降低较少;对于偶数宽度的纳米带,斜向双空位缺陷会使石墨带导电性能明显增强,而垂直双空位缺陷则具有完整石墨带的输运性质. 关键词： 石墨纳米带 585双空位缺陷 电子结构 输运性质     

Theoretical calculation of excitonic binding energies and optical absorption spectra for Armchair graphene nanoribbons

In this paper the excitons of armchair graphene nanoribbons with layers of different width and thickness have been investigated. In this investigation, the band structure and energy gap of armchair graphene nanoribbons have been calculated using a tight-binding model including edge deformation effects (all edge atoms have been passivated with hydrogen atoms). Also, by calculating the conductance in armchair graphene nanoribbons (A-GNRs) optical absorption of armchair graphene nanoribbon in the single-electron approximation has been obtained. Finally, the binding energy of excitons in armchair graphene nanoribbons has been calculated using the Wannier model, Hartree-Fock approximation and the Bethe-Salpeter equation.     

Atomic and electronic structures of divacancy in graphene nanoribbons

First principles calculations have been performed to investigate the electronic structures and transport properties of defective graphene nanoribbons (GNRs) in the presence of pentagon-octagon-pentagon (5-8-5) defects. Electronic band structure results reveal that 5-8-5 defects in the defective zigzag graphene nanoribbon (ZGNR) is unfavorable for electronic transport. However, such defects in the defective armchair graphene nanoribbon (AGNR) give rise to smaller band gap than that in the pristine AGNR, and eventually results in semiconductor to metal-like transition. The distinct roles of 5-8-5 defects in two kinds of edged-GNR are attributed to the different coupling between π^? and π subbands influenced by the defects. Our findings indicate the possibility of a new route to improve the electronic transport properties of graphene nanoribbons via tailoring the atomic structures by ion irradiation.     

Electronic transport through zigzag/armchair graphene nanoribbon heterojunctions

The electronic transport properties of a graphene nanoribbon (GNR) are known to be sensitive to its width, edges and defects. We investigate the electronic transport properties of a graphene nanoribbon heterojunction constructed by fusing a zigzag and an armchair graphene nanoribbon (zGNR/aGNR) side by side. First principles results reveal that the heterojunction can be either metallic or semiconducting, depending on the width of the nanoribbons. Intrinsic rectification behaviors have been observed, which are largely sensitive to the connection length between the zGNR and aGNR. The microscopic origins of the rectification behavior have been revealed. We find that the carrier type can alter from electrons to holes with the bias voltage changing from negative to positive; the asymmetrical transmission spectra of electrons and holes induced by the interface defects directly results in the rectification behavior. The results suggest that any methods which can enhance the asymmetry of the transmission spectra between holes and electrons could be used to improve the rectification behavior in the zGNR/aGNR heterojunction. Our findings could be useful for designing graphene based electronic devices.     

The defect impacts of zigzag SiC nanoribbons in the spin devices

In this work, electronic structures and spin transport characteristics of SiC zigzag nanoribbons with defects have been studied by spin-polarized first-principles calculations. It is found that the transport channel of the zigzag SiC nanoribbon device in parallel configurations is located in the edge of nanoribbons. The spin currents can be turned on or off by specific edge defects. As to the antiparallel configuration, all the SiC nanoribbon devices exhibit a perfect dual spin filtering effect, which is immune to the position of defects. By transmission spectra calculations, the corresponding mechanisms of these peculiar effects were explained. The results from this work might indicate a promising pathway for developing spin filters with SiC nanoribbons.     

Structural, electronic, and magnetic properties of pristine and oxygen-adsorbed graphene nanoribbons

The structural, electronic and magnetic properties of pristine and oxygen-adsorbed (3,0) zigzag and (6,1) armchair graphene nanoribbons have been investigated theoretically, by employing the ab initio pseudopotential method within the density functional scheme. The zigzag nanoribbon is more stable with antiferromagnetically coupled edges, and is semiconducting. The armchair nanoribbon does not show any preference for magnetic ordering and is semiconducting. The oxygen molecule in its triplet state is adsorbed most stably at the edge of the zigzag nanoribbon. The Stoner metallic behaviour of the ferromagnetic nanoribbons and the Slater insulating (ground state) behaviour of the antiferromagnetic nanoribbons remain intact upon oxygen adsorption. However, the local magnetic moment of the edge carbon atom of the ferromagnetic zigzag ribbon is drastically reduced, due to the formation of a spin-paired C-O bond.     

Spin-dependent transport characteristics of nanostructures based on armchair arsenene nanoribbons

By employing non-equilibrium Green's function combined with the spin-polarized density-functional theory, we investigate the spin-dependent electronic transport properties of armchair arsenene nanoribbons(a As NRs). Our results show that the spin-metal and spin-semiconductor properties can be observed in a As NRs with different widths. We also find that there is nearly 100% bipolar spin-filtering behavior in the a As NR-based device with antiparallel spin configuration. Moreover, rectifying behavior and giant magnetoresistance are found in the device. The corresponding physical analyses have been given.     

Ab initio study of the electronic and transport properties of waved graphene nanoribbons

We apply the nonequilibrium Green's function method based on density functional theory to investigate the electronic and transport properties of waved zigzag and armchair graphene nanoribbons. Our calculations show that out-of-plane mechanical deformations have a strong influence on the band structures and transport characteristics of graphene nanoribbons. The computed I-V curves demonstrate that the electrical conductance of graphene nanoribbons is significantly affected by deformations. The relationship between the conductance and the compression ratio is found to be sensitive to the type of the nanoribbon. The results of our study indicate the possibility of mechanical control of the electronic and transport properties of graphene nanoribbons.     

The importance of defects for carbon nanoribbon based electronics

The utilization of graphene nanoribbons for next generation nanoelectronics is commonly expected to depend on the controlled synthesis that yields a low density of defects. Edge roughness and vacancies have been shown to have a large impact on the performance of graphene nanoribbon transistors. In contrast, we show how certain defects can be used to enhance the electronic and magnetic properties of graphene nanoribbons. We explore the properties of hybrid graphene nanoribbons with armchair and zigzag features joined by an array of pentagon–heptagon structural defects. The graphene nanoribbons display an increased density of states at the Fermi level, and half metallicity in absence of external fields. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Shot noise fluctuations in disordered graphene nanoribbons near the Dirac point

Random fluctuations of the shot-noise power in disordered graphene nanoribbons are studied. In particular, we calculate the distribution of the shot noise of nanoribbons with zigzag and armchair edge terminations. We show that the shot noise statistics is different for each type of these two graphene structures, which is a consequence of the presence of different electron localizations: while in zigzag nanoribbons electronic edge states are Anderson localized, in armchair nanoribbons edge states are absent, but electrons are anomalously localized. Our analytical results are verified by tight binding numerical simulations with random hopping elements, i.e., off diagonal disorder, which preserves the symmetry of the graphene sublattices.     

Engineering of carbon-based superlight spin filter with negative differential resistance

Based on density functional theory and non-equilibrium Green's function, we investigate the edge hydrogenation and oxidation effects on the spin transport of devices consisting of a zigzag C₂N nanoribbon (ZC₂NNR) embedded in zigzag graphene nanoribbons in parallel (P) and antiparallel (AP) spin configurations. The results show that device with edge hydrogenation exhibits dual spin filtering effect in AP spin configuration and obvious negative differential resistance in both P and AP spin configuration. By substituting oxygen for hydrogen as passivation atoms of ZC₂NNR, the spin filtering efficiency is as high as 100% in the P spin configuration, and the negative differential resistance is largely enhanced with a peak to valley ratio in excess of 4×10³. Our theoretical studies suggest that zigzag C₂N nanoribbon modulated by edge substitution has great potential in the design of future multifunctional spin devices.     

Electron-phonon coupling in armchair silicene nanoribbons

We report the effects of electron-phonon coupling on the charge density distribution of polarons in armchair nanoribbons of silicene by using an extended tight-binding model with lattice relaxation. The results show that the charge distribution in silicene nanoribbons is analogous to graphene and that the charge localization increases when the intensity of electron-phonon coupling also increases. We further show that silicene nanoribbons may be a conducting or semiconducting material, depending on both the width of the nanoribbon and the possibility of polaron formation. This contribution provides additional insight into the behavior of polarons in silicene nanoribbons, systems of great interest.     

Strain effect on transport properties of hexagonal boronben 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.     

Semi-analytic study on the conductance of a lengthy armchair honeycomb nanoribbon including vacancies,defects,or impurities

We present a semi-analytic method to study the electronic conductance of a lengthy armchair honeycomb nanoribbon in the presence of vacancies, defects, or impurities located at a small part of it. For this purpose, we employ the Green's function technique within the nearest neighbor tight-binding approach. We first convert the Hamiltonian of an ideal semiinfinite nanoribbon to the Hamiltonian of some independent polyacetylene-like chains. Then, we derive an exact formula for the self-energy of the perturbed part due to the existence of ideal parts. The method gives a fully analytical formalism for some cases such as an infinite ideal nanoribbon and the one including linear symmetric defects. We calculate the transmission coefficient for some different configurations of a nanoribbon with special width including a vacancy, edge geometrical defects, and two electrical impurities.     

Band structure of deformed armchair nanoribbon with bond alternation

Electronic energy band structure of deformed armchair graphene nanoribbons with bond alternation is studied by the tight-binding approximation. In the presence of bond alternation, all armchair graphene nanoribbons become semiconducting with small band gap opened at center of the Brillouin zone. Under tensional strain, armchair graphene nanoribbons can become metallic at the critical values of deformation and we can control the band gap of nanoribbon by its strain.     

单空位缺陷对石墨纳米带电子结构和输运性质的影响

基于第一性原理电子结构和输运性质计算,研究了单空位缺陷对单层石墨纳米带(包括zigzag型和armchair型带)电子性质的影响.研究发现,单空位缺陷使石墨纳米带在费米面上出现一平直的缺陷态能带;单空位缺陷的引入使zigzag型半导体性的石墨纳米带变为金属性,这在能带工程中有重要的应用价值;奇数宽度的armchair型石墨纳米带表现出金属特性,有着很好的导电性能,同时,偶数宽度的armchair型石墨带虽有金属性的能带结构,但却有类似半导体的伏安特性;单空位缺陷使得奇数宽度的armchair石墨纳米带导电 关键词： 石墨纳米带 单空位缺陷 电子结构 输运性质     

周期性纳米洞内边缘氧饱和石墨烯纳米带的电子特性

利用基于密度泛函理论的第一性原理方法,研究了内边缘氧饱和的周期性凿洞石墨烯纳米带（G NR）的电子特性. 研究结果表明：对于凿洞锯齿形石墨烯纳米带（ZGNRs）,在非磁性态时不仅始终为金属,且金属性明显增强;反铁磁态（AFM）时为半导体的ZGNR,凿洞后可能成为金属;但铁磁态（FM）为金属的ZGNR,凿洞后一般变为半导体或半金属. 而对于凿洞的扶手椅形石墨烯（AGNRs）,其带隙会明显增加. 深入分析发现：这是由于氧原子对石墨烯纳米带边的电子特性有重要的影响,以及颈次级纳米带（NSNR）及边缘次级纳米带（ESNR）的不同宽度及边缘形状（锯齿或扶手椅形）能呈现出不同的量子限域效应. 这些研究对于发展纳米电子器件有重要的意义. 关键词： 石墨烯纳米带 纳米洞 内边缘氧饱和 电子特性     

基于分子动力学的石墨炔纳米带空位缺陷的导热特性

空位缺陷石墨炔比完整石墨炔更贴近实际材料,而空位缺陷的多样性可导致更丰富的导热特性,因此模拟各种空位缺陷对热导率的影响显得尤为重要.采用非平衡分子动力学方法,通过在纳米带长度方向上施加周期性边界条件,基于AIREBO(adaptive intermolecular reactive empirical bond order)势函数描述碳-碳原子间的相互作用,模拟了300 K时单层石墨炔纳米带乙炔链上单空位缺陷和双空位缺陷以及苯环上单空位缺陷对其热导率的影响,利用Fourier定律计算热导率.模拟结果表明,对于几十纳米尺度范围内的石墨炔纳米带热导率,1)由于声子的散射集中和声子倒逆过程增强,与完美无缺陷的石墨炔纳米带相比,空位缺陷会导致石墨炔纳米带热导率的下降;2)由于声子态密度匹配程度高低的不同,相比于乙炔链上的空位缺陷,苯环的空位缺陷对石墨炔纳米带热导率影响更大,乙炔链上空位缺陷数量对石墨炔纳米带热导率的影响明显;3)由于尺寸效应问题,随着长度增加,石墨炔纳米带热导率会相应增大.本文的研究可为在一定尺度下进行石墨炔纳米带热导率的调控问题提供参考.