The influence of random edge defects on the electric and optical properties of phosphorene nanoribbons along zigzag direction

Phosphorene nanoribbons are one-dimensional semiconductors with possible edge states falling within its energy bandgap. We build the connection between the possible configurations of edge defects and the corresponding electric and optical properties in practice systems. The influence of the random defects or roughness at the edges of phosphorene nanoribbons cutting along zigzag direction is investigated quantitatively. Theoretical calculations show that the absorption peak due to the transitions involving edge states has an obvious blue shift with the zigzag-type positions at the edges increasing. The absorption thus can be used to estimate the random defects or roughness of the edges of phosphorene nanoribbons.     

Transverse electric field-induced quantum valley Hall effects in zigzag-edge graphene nanoribbons

We have investigated gapless edge states in zigzag-edge graphene nanoribbons under a transverse electric field across the opposite edges by using a tight-binding model and the density functional theory calculations. The tight-binding model predicted that a quantum valley Hall effect occurs at the vacuum-nanoribbon interface under a transverse electric field and, in the presence of edge potentials with opposite signs on opposite edges, an additional quantum valley Hall effect occurs under a much lower field. Dangling bonds inevitable at the edges of real nanoribbons, functional groups terminating the edge dangling bonds, and spin polarizations at the edges result in the edge potentials. The density functional theory calculations confirmed that asymmetric edge terminations, such as one having hydrogen at an edge and fluorine at the other edge, lead to the quantum valley Hall effect even in the absence of a transverse electric field. The electric field-induced half-metallicity in the antiferromagnetic phase, which has been intensively investigated in the last decade, was revealed to originate from a half-metallic quantum valley Hall effect.     

Transport properties of MoS<Subscript>2</Subscript> nanoribbons: edge priority

We report about results from density functional based calculations on structural, electronic and transport properties of one-dimensional MoS₂ nanoribbons with different widths and passivation of their edges. The edge passivation influences the electronic and transport properties of the nanoribbons. This holds especially for nanoribbons with zigzag edges. Nearly independent from the passivation the armchair MoS₂ nanoribbons are semiconductors and their band gaps exhibit an almost constant value of 0.42 eV. Our results illustrate clearly the edge priority on the electronic properties of MoS₂ nanoribbons and indicate problems for doping of MoS₂ nanoribbons.     

Spatially resolving and energy splitting of edge state in zigzag edged triangle graphene quantum dots on Cu(111) surface

The electronic structure of graphene nanoribbons (GNRs) and graphene quantum dots (GQDs) has been predicted to depend sensitively on the crystallographic orientation of their edges. However, direct observation of edge state for triangle graphene quantum dots (TGQDs) has not been verified experimentally. Here we explore, using the scanning tunneling spectroscopy (STS), the zigzag edged electronic property of varisized TGQDs. Predominantly zigzag-edged TGQDs exhibit edge-localized states with the energy splittings of about 0.2–0.3 V when its lateral dimension is less than 7 nm. The measured energy splittings agree with theoretical calculations, and show that these edge states originate from a hybridization effect of the substrate, and not from a magnetic splitting of the edge state.     

Dangling bond modulating the electronic and magnetic properties of zigzag SiGe nanoribbon

First-principles nonmagnetic calculations reveal a metallic character in zigzag SiGe nanoribbons (ZSiGeNRs) regardless of their width. The partial DOS projected onto the Si and Ge atoms of ZSiGeNR shows that a sharp peak at the Fermi level is derived from the edge Si and Ge atoms. The charge density contours show the Si–Ge bond is covalent bond, while for the Si–H bond and Ge–H bond, the valence charges are strongly accumulated around H atoms due to their stronger 1 s potential and the higher electronegativity of 2.20 than that of 1.90 for Si atom and 2.01 for Ge atom, so that a significant charge transformation from Si or Ge atoms to H atoms and thus an ionic binding feature. Spin–polarization calculations show that the band structures of ZSiGeNR are modified by the dangling bonds. Compared with perfect ZSiGeNR which is a ferrimagnetic semiconductor, the bands of the ZSiGeNRs with bare Si edge, bare Ge edge, and bare Si and Ge edges shift up and nearly flat extra bands appear at the Fermi level. The ZSiGeNR with bare Si edge or bare Ge edge is a ferrimagnetic metal, while ZSiGeNR with bare Si and Ge edges is a nonmagnetic metal.     

Symmetrical metallic and magnetic edge states of nanoribbon from semiconductive monolayer PtS2

Transition metal dichalcogenides (TMD) MoS₂ or graphene could be designed to metallic nanoribbons, which always have only one edge show metallic properties due to symmetric protection. In present work, a nanoribbon with two parallel metallic and magnetic edges was designed from a noble TMD PtS₂ by employing first-principles calculations based on density functional theory (DFT). Edge energy, bonding charge density, band structure, density of states (DOS) and simulated scanning tunneling microscopy (STM) of four possible edge states of monolayer semiconductive PtS₂ were systematically studied. Detailed calculations show that only Pt-terminated edge state among four edge states was relatively stable, metallic and magnetic. Those metallic and magnetic properties mainly contributed from 5d orbits of Pt atoms located at edges. What's more, two of those central symmetric edges coexist in one zigzag nanoribbon, which providing two atomic metallic wires thus may have promising application for the realization of quantum effects, such as Aharanov–Bohm effect and atomic power transmission lines in single nanoribbon.     

Energy gaps in graphene nanoribbons

Based on a first-principles approach, we present scaling rules for the band gaps of graphene nanoribbons (GNRs) as a function of their widths. The GNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen passivation. Both varieties of ribbons are shown to have band gaps. This differs from the results of simple tight-binding calculations or solutions of the Dirac's equation based on them. Our ab initio calculations show that the origin of energy gaps for GNRs with armchair shaped edges arises from both quantum confinement and the crucial effect of the edges. For GNRs with zigzag shaped edges, gaps appear because of a staggered sublattice potential on the hexagonal lattice due to edge magnetization. The rich gap structure for ribbons with armchair shaped edges is further obtained analytically including edge effects. These results reproduce our ab initio calculation results very well.     

Vibrational properties and Raman spectra of different edge graphene nanoribbons,studied by first-principles calculations

The vibrational properties and Raman spectra of graphene nanoribbons with six different edges have been studied by using the first-principles calculations. It is found that edge reconstruction leads to the emergence of localized vibrational modes and new topological defect modes, making the different edges identified by polarized Raman spectra. The radial breathing-like modes are found to be independent of the edge structures, while the G-band-related modes are affected by different edge structures. Our results suggest that the polarized Raman spectrum could be a powerful experimental tool for distinguishing the GNRs with different edge structures due to their different vibrational properties.     

Large negative differential resistance behavior in arsenene nanoribbons induced by vacant defects

We have studied the electronic structures of arsenene nanoribbons with different edge passivations by employing first-principle calculations. Furthermore, the effects of the defect in different positions on the transport properties of arsenene nanoribbons are also investigated. We find that the band structures of arsenene nanoribbons are sensitive to the edge passivation. The current-voltage characteristics of unpassivated and O-passivated zigzag arsenene nanoribbons exhibit a negative differential resistance behavior, while such a peculiar phenomenon has not emerged in the unpassivated and O-passivated armchair arsenene nanoribbons. The vacant defects on both top and bottom edges in unpassivated armchair arsenene nanoribbon can make its current-voltage characteristic also present a negative differential resistance behavior. After expanding the areas of the top and bottom defects in unpassivated armchair arsenene nanoribbon, the peak-to-valley ratio of the negative differential resistance behavior can be enlarged obviously, which opens another way for the application of arsenene-based devices with a high switching ratio.     

Effects of V-shaped edge defect and H-saturation on spin-dependent electronic transport of zigzag MoS2 nanoribbons

Based on nonequilibrium Green's function in combination with density functional theory calculations, the spin-dependent electronic transport properties of one-dimensional zigzag molybdenum disulfide (MoS₂) nanoribbons with V-shaped defect and H-saturation on the edges have been studied. Our results show that the spin-polarized transport properties can be found in all the considered zigzag MoS₂ nanoribbons systems. The edge defects, especially the V-shaped defect on the Mo edge, and H-saturation on the edges can suppress the electronic transport of the systems. Also, the spin-filtering and negative differential resistance behaviors can be observed obviously. The mechanisms are proposed for these phenomena.     

Band gap engineering in silicene: A theoretical study of density functional tight-binding theory

In this work, we performed first principles calculations based on self-consistent charge density functional tight-binding to investigate different mechanisms of band gap tuning of silicene. We optimized structures of silicene sheet, functionalized silicene with H, CH₃ and F groups and nanoribbons with the edge of zigzag and armchair. Then we calculated electronic properties of silicene, functionalized silicene under uniaxial elastic strain, silicene nanoribbons and silicene under external electrical fields. It is found that the bond length and buckling value for relaxed silicene is agreeable with experimental and other theoretical values. Our results show that the band gap opens by functionalization of silicene. Also, we found that the direct band gap at K point for silicene changed to the direct band gap at the gamma point. Also, the functionalized silicene band gap decrease with increasing of the strain. For all sizes of the zigzag silicene nanoribbons, the band gap is near zero, while an oscillating decay occurs for the band gap of the armchair nanoribbons with increasing the nanoribbons width. At finally, it can be seen that the external electric field can open the band gap of silicene. We found that by increasing the electric field magnitude the band gap increases.     

Half-metallicity induced by out-of-plane electric field on phosphorene nanoribbons

Exploring the half-metallic nanostructures with large band gap and high carrier mobility is a crucial solution for developing high-performance spintronic devices. The electric and magnetic properties of monolayer zigzag black-phosphorene nanoribbons (ZBPNRs) with various widths are analyzed by means of the first-principles calculations. Our results show that the magnetic ground state is dependent on the width of the nanoribbons. The ground state of narrow nanoribbons smaller than 8ZBPNRs prefers ferromagnetic order in the same edge but antiferromagnetic order between two opposite edges. In addition, we also calculate the electronic band dispersion, density of states and charge density difference of 8ZBPNRs under the action of out-of-plane electric field. More interesting, the addition of out-of-plane field can modulate antiferromagnetic semiconductor to the half metal by splitting the antiferromagnetic degeneracy. Our results propose a new approach to realize half-metal in phosphorene, which overcomes the drawbacks of graphene/silicene with negligible band gap as well as the transitional metal sulfide (TMS) with low carrier mobility.     

The effects of spin-filter and negative differential resistance on Fe-substituted zigzag graphene nanoribbons

Using the first-principle calculations, we investigate the spin-dependent transport properties of Fe-substituted zigzag graphene nanoribbons (ZGNRs). The substituted ZGNRs with single or double Fe atoms, distributing symmetrically or asymmetrically on both edges, are considered. Our results show Fe-substitution can significantly change electronic transport of ZGNRs, and the spin-filter effect and negative differential resistance (NDR) can be observed. We propose that the distribution of the electronic spin-states of ZGNRs can be modulated by the substituted Fe and results in the spin-polarization, and meanwhile the change of the delocalization of the frontier molecular orbitals at different bias may be responsible for the NDR behavior.     

Vanadium sulfide nanoribbons: Electronic and magnetic properties

We report the structural, electronic and magnetic properties of zigzag-type 2H-VS₂ nanoribbons based on the first-principles calculations. Our results suggest that the zigzag-type 2H-VS₂ nanoribbons are intrinsic ferromagnetic or ferrimagnetic materials dependent on their edge structures. The S-terminated VS₂ nanoribbons with or without hydrogen saturation at the edges are ferromagnetic, whereas V-terminated VS₂ nanoribbons are ferrimagnetic at their ground states. The average magnetic moment per V atom of VS₂ nanoribbons increases monotonously with their width, but still smaller than that of perfect VS₂ monolayer. These results imply the great potential of VS₂ nanoribbons in spintronics application.     

硼烯纳米带能带结构和态密度的第一性原理研究

基于密度泛函理论,采用第一性原理的方法计算H修饰边缘不同宽度硼稀纳米带的电荷密度、电子能带结构、总态密度和分波态密度。结果表明,硼烯纳米带的宽度大小影响着材料的导电性能,宽度5的硼烯纳米带是间接带隙简并半导体,带隙值为0.674 eV,而宽度7的硼烯纳米带却具有金属材料的性质。分波态密度表明,宽度5的硼烯纳米带的费米能级附近主要是由B-2s、2p电子态贡献,H-1s主要贡献于下价带且具有局域性,消除了材料边缘的不稳定性。宽度7的B-2p和H-1s电子态贡献的导带和价带处于主导地位,费米能级附近B-2p和H-1s电子态的杂化效应影响材料的整体发光性能。     

Carbon nanoribbons and nanotubes based on δ-graphyne: A first-principles study

As a stable allotropy of two-dimensional (2D) carbon materials, δ-graphyne has been predicted to be superior to graphene in many aspects. Using first-principles calculations, we investigated the electronic properties of carbon nanoribbons (CNRs) and nanotubes (CNTs) formed by δ-graphyne. It is found that the electronic band structures of CNRs depend on the edge structure and the ribbon width. The CNRs with zigzag edges (Z-CNRs) have spin-polarized edge states with ferromagnetic (FM) ordering along each edge and anti-ferromagnetic (AFM) ordering between two edges. The CNRs with armchair edges (A-CNRs), however, are semiconductors with the band gap oscillating with the ribbon width. For the CNTs built by rolling up δ-graphyne with different chirality, the electronic properties are closely related to the chirality of the CNTs. Armchair (n, n) CNTs are metallic while zigzag (n, 0) CNTs are semiconducting or metallic. These interesting properties are quite crucial for applications in δ-graphyne-based nanoscale devices.     

多空穴错位分布对石墨纳米带中热输运的影响

利用非平衡格林函数方法研究了石墨纳米带中三空穴错位分布对热输运性质的影响.研究结果发现:三空穴竖直并排结构对低频声子的散射较小,导致低温区域三空穴竖直并排时热导最大,而在高频区域,三空穴竖直并排结构对高频声子的散射较大,导致较高温度区域三空穴竖直并排时热导最小;三空穴的相对错位分布仅能较大幅度地调节面内声学模高频声子的透射概率,而三空穴的相对错位分布能较大幅度地调节垂直振动膜高频声子和低频声子的透射概率,导致三空穴的相对错位分布不仅能大幅调节面内声学模和垂直振动模的高温热导,也能大幅调节垂直振动模的低温热导.研究结果阐明了空穴位置不同的石墨纳米带的热导特性,为设计基于石墨纳米带的热输运量子器件提供了有效的理论依据.     

Zigzag型石墨纳米带电子结构和输运性质的第一性原理研究

采用第一性原理电子结构和输运性质计算研究了zigzag型单层石墨纳米带(具有armchair 边缘)的电子结构和输运性质及其边缘空位缺陷效应. 研究发现,完整边缘的zigzag型石墨纳米带是具有一定能隙的半导体带,边缘空位缺陷的存在使得纳米带能隙变小,且缺陷浓度越大,能隙越小,并发生了半导体-金属转变. 利用这些研究结果,将有助于在能带工程中实现其电子结构裁剪. 关键词： 石墨纳米带 空位缺陷 电子结构 输运性质     

Zigzag型石墨纳米带电子结构和输运性质的第一性原理研究

采用第一性原理电子结构和输运性质计算研究了zigzag型单层石墨纳米带(具有armchair 边缘)的电子结构和输运性质及其边缘空位缺陷效应. 研究发现，完整边缘的zigzag型石墨纳米带是具有一定能隙的半导体带，边缘空位缺陷的存在使得纳米带能隙变小，且缺陷浓度越大，能隙越小，并发生了半导体-金属转变. 利用这些研究结果，将有助于在能带工程中实现其电子结构裁剪.     

Electronic structures and edge effects of Ga_2S_2 nanoribbons

Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons(Ga_2S_2-NRs) with either zigzag- or armchair-terminated edges. It is found that the electronic properties of the nanoribbons are very sensitive to the edge structure. The zigzag nanoribbons(Ga_2S_2-ZNRs)are ferromagnetic(FM) metallic with spin-polarized edge states regardless of the H-passivation, whereas the bare armchair ones(Ga_2S_2-ANRs) are semiconducting with an indirect band gap. This band gap exhibits an oscillation behavior as the width increases and finally converges to a constant value. Similar behavior is also found in H-saturated Ga_2S_2-ANRs,although the band gap converges to a larger value. The relative stabilities of the bare ANRs and ZNRs are investigated by calculating their binding energies. It is found that for a similar width the ANRs are more stable than the ZNRs, and both are more stable than some Ga_2S_2 nanoclusters with stable configurations.