We study the electronic correlation effects in armchair graphene nanoribbons that have been recently proposed to be the building blocks of spin qubits. The armchair edges give rise to peculiar quantum interferences and lead to quenched kinetic energy of the itinerant carriers at appropriate doping level. This is a beautiful one-dimensional analogy of the Landau-level formation in two dimensions except the magnetic field is not needed here. Combining the techniques of effective field theory and variational wave function approach, we found that the ground state exhibits a new type of flat-band ferromagnetism that hasn't been found before. At the end, we address practical issues about realization of this novel magnetic state in experiments.
Armchair biphenylene nanoribbons are investigated by using density functional theory. The nanoribbon that contains one biphenylene subunit in a unit cell is a semiconductor with a direct band gap larger than 1 eV, while that containing four biphenylene subunits is a metal. The semiconducting nanoribbon has high electron mobility of 57174 cm2V-1s-1, superior to armchair graphene nanoribbons. Negative differential resistance behavior is observed in two electronic devices composed of the semiconducting and metallic nanoribbons. The on/off ratios are in the order of 10^3. All these indicate that a…
In this paper we propose an analytical method to calculate the band structures of graphene-like nanoribbons of the armchair type with arbitrary line defects or uniaxial strains. The model is based on the tight-binding model and the standing wave assumption for the armchair nanoribbons. It gives accurate band results for large supercell systems. Within this method, we analyze different local states near the line defect in the graphene and boron-nitride nanoribbons. We also derive the analytical expression for the local states in a semi-infinite graphene nanoribbon by this method and the transfe…
We use time dependent perturbation theory to study quantum size effects on the terahertz nonlinear response of metallic graphene armchair nanoribbons of finite length under an applied electric field. Our work shows that quantization due to the finite length of the nanoribbon, the applied field profile, and the broadening of the graphene spectrum all play a significant role in the resulting nonlinear conductances. In certain cases, these effects can significantly enhance the nonlinearity over that for infinitely-long metallic armchair graphene nanoribbon.
An odd number of zigzag edges in armchair graphene nanoribbons and their mechanical properties (e.g., Young's modulus, Poisson ratio and shear modulus) have potential interest for bandgap engineering in graphene based optoelectronic devices. In this paper, we consider armchair graphene nanoribbons passivated with hydrogen at the armchair edges and then apply the strain for tuning the bandgaps. Using density functional theory calculations, our study finds that the precise control of strain can allow tuning the bandgap from semiconductor to mettalic and then again switching back to semiconductor…
In this work, electrical and spin properties of armchair silicene nanoribbon (ASiNR) in the presence of charged impurity is studied. The non-equilibrium Green's function along with multi-orbital tight-binding is applied to obtain transmission probability. different type of spin transmission probability in the ASiNR on a substrate is investigated. The charged impurities are located in the underlying substrate. Spin-flip along the channel is calculated by using spin transmission probability. Spin diffusion length in ASiNR for differently charged impurities is obtained and compared with the mean …
We report on the experimental demonstration and electrical characterization of N = 7 armchair graphene nanoribbon (7-AGNR) field effect transistors. The back-gated transistors are fabricated from atomically precise and highly aligned 7-AGNRs, synthesized with a bottom-up approach. The large area transfer process holds the promise of scalable device fabrication with atomically precise nanoribbons. The channels of the FETs are approximately 30 times longer than the average nanoribbon length of 30 nm to 40 nm. The density of the GNRs is high, so that transport can be assumed well-above the percol…
The spin filter capability of a (0,8) armchair graphene nanoribbon with Fe atoms at substitutional sites is investigated by density functional theory in combination with the non-equilibrium Greens function technique. For specific arrangements, a high degree of spin polarization is achieved. These include a single substitution at an edge position or double substitution in the central sector of the transmission element. The possibility of switching between majority and minority spin polarization by changing the double substitution geometry is predicted. Including the bias dependence of the trans…
We calculate the polarization function of Dirac fermions in metallic armchair graphene nanoribbons for an arbitrary temperature and doping. We find that at finite temperatures due to the phase space redistribution among inter-band and intra-band electronic transitions in the conduction and valence bands, the full polarization function becomes independent of the temperature and the position of the chemical potential. As a result, for a given width of nanoribbons there exists a single plasmon mode, with the energy dispersion determined by the graphene's fine structure constant. In Coulomb-couple…
The magnetic and spin transport properties of a carbon chain between two armchair graphene nanoribbon (AGNR) electrodes were studied using tight-binding Hamiltonian, mean-field Hubbard model and Landauer-Butikker formalism. The results showed that only odd-numbered carbon chains show intrinsic magnetic moments in chain-graphene junctions. It was also found that the electronic, magnetic and spin transport properties of carbon chain-graphene junctions strongly depend on the position and the length of the carbon chains between AGNR electrodes. Interestingly, we found a fully spin-polarized transm…
We study dc and ac transport along armchair graphene nanoribbons using the ${\bf k\cdot p}$ spectrum and eigenfunctions and general linear-response expressions for the conductivities. Then we contrast the results with those for transport along ordinary waveguides. In all cases we assess the influence of elastic scattering by impurities, describe it quantitatively with a Drude-type contribution to the current previously not reported, and evaluate the corresponding relaxation time for long- and short-range impurity potentials. We show that this contribution dominates the response at very low fre…
Electric Field Effects on Armchair MoS2 Nanoribbons
采用密度泛函理论（\it Ab initio）研究了在外加静电电场作用下MoS $_2$扶手椅型纳米带的电子结构.这种纳米带，这是半导体和半导体，表现出一组弱相互作用的边缘状态，其能量位置决定了系统的带隙。我们表明，通过施加外部横向电场，$E_\mathrm{ext}$，纳米带的带隙可以显着降低，导致超过一定的临界值的金属-绝缘体转变。此外，在金属-绝缘体转变附近的费米能级处存在足够高的态密度，导致可以被$E_\mathrm{ext}$调制甚至熄灭的斯通铁磁性的开始。在双层纳米带的情况下，我们进一步表明，通过施加横向场，可以将带隙从间接改变为直接，这种效果可能对光电子应用具有重要意义。
We study the influence of ripple waves originating from the electromechanical effects on spin relaxation caused by electromagnetic fields in armchair and zigzag graphene nanoribbons (GNRs). By utilizing analytical expressions supported by numerical simulations, we show that it is possible to tune the spin flip behaviors ON and OFF due to ripple waves in GNRs for potential applications in straintronic devices. This finding is similar to recently made observations on the design of spintronic devices in III-V semiconductor quantum dots, where the sign change in the effective Land$\mathrm{\acute{e…
Strain fold-like deformations on armchair graphene nanoribbons (AGNRs) can be properly engineered in experimental setups, and could lead to a new controlling tool for gaps and transport properties. Here, we analyze the electronic properties of folded AGNRs relating the electronic responses and the mechanical deformation. An important and universal parameter for the gap engineering is the ribbon percent width variation, i.e., the difference between the deformed and undeformed ribbon widths. AGNRs bandgap can be tuned mechanically in a well defined bounded range of energy values, eventually lead…
We compute the terahertz third-order nonlinear conductance of metallic armchair graphene nanoribbons using time-dependent perturbation theory. Significant enhancement of the intrinsic third-order conductance over the result for instrinsic 2D single-layer graphene is observed over a wide range of temperatures. We also investigate the nonlinear response of extrinsic metallic acGNR with |E_F|<<200 meV. We find that the third-order conductance exhibits a strong Fermi level dependence at low temperatures. A third-order critical field strength of between 1 and 5 kV/m is computed for the Kerr conduct…
Using density functional theory calculations, we have studied the edge-functionalization of armchair graphene nanoribbons (AGNRs) with pentagonal-hexagonal edge structures. While the AGNRs with pentagonal-hexagonal edge structures (labeled (5,6)-AGNRs) are metallic, the edge-functionalized (5,6)-AGNRs with substitutional atoms opens a band gap. We find that the band structures of edge-functionalized (5,6)-N-AGNRs by substitution resemble those of defect-free (N-1)-AGNR at the Γ point, whereas those at the X point show the original ones of the defect-free N-AGNR. The overall electronic structur…
The band structures of single-layer MoS$_2$ and WS$_2$ present a coupling between spin and valley degrees of freedom that suppresses spin-flip scattering and spin dephasing. Here we show that out-of-plane deformations, such as corrugations or ripples, enhance spin-flip scattering in armchair MoS$_2$ and WS$_2$ nanoribbons. Spin transport in the presence of surface roughness is systematically investigated, employing the non-equilibrium Green's function method along with the tight-binding approximation. Both transmission and conductance have been calculated as a function of surface roughness. Ou…
We develop an analytical approach to the exciton optical absorption for narrow gap armchair graphene nanoribbons (AGNR). We focus on the regime of dominant size quantization in combination with the attractive electron-hole interaction. An adiabatic separation of slow and fast motions leads via the two-body Dirac equation to the isolated and coupled subband approximations. Discrete and continuous exciton states are in general coupled and form quasi Rydberg series of purely discrete and resonance type character. Corresponding oscillator strengths and widths are derived. We show that the exciton …
We have obtained and analyzed the electronic states, polarization function and the plasmon excitations for $α- \mathcal{T}_3$-based nanoribbons with armchair termination. The calculated plasmon dispersions strongly depend on the number of the atomic rows across the ribbon, and the presence of the energy gap between the valence and conduction bands which is also determined by the nanoribbon geometry. The bandgap was proven to have the strongest effect on both the plasmon dispersions and their Landau damping. We have also demonstrated that for a small electron doping the plasmon dispersions do n…
Here, we report the performance of vacancy affected supercell of a hybrid Graphene-Boron Nitride embedded armchair nanoribbon (a-GNR-BN) based n-MOSFET at its ballistic transport limit using Non Equilibrium Green's Function (NEGF) methodology. A supercell is made of the 3p configuration of armchair nanoribbon that is doped on the either side with 6 BN atoms and is also H-passivated. The type of vacancies studied are mono (B removal), di (B and N atom removal) and hole (removal of 6 atoms) formed all at the interface of carbon and BN atoms. Density Functional Theory (DFT) is employed to evaluat…
We develop a field theory to study the dynamics of long wavelength exchange spin wave excitations on honeycomb nanoribbons characterized by armchair edge boundaries and the Néel antiferromagnetic ordering state. Appropriate boundary conditions are established by requiring that the bulk and edge spins precess with the same frequency for any given spin wave eigenmode in these systems. A set of characteristic boundary equations, common for bulk and edge spin wave modes, are hence derived. The equations of motion for the spin dynamics are then solved to determine the propagating and evanescent exc…
Armchair phosphorene nanoribbons (APNRs) are known to be semiconductors with an indirect bandgap. Here, we propose to introduce new states in the gap of APNRs by creating a periodic structure of vacancies (antidots). Based on the tight-binding model, we show that a periodic array of vacancies or nanopores leads to the formation of an impurity band inside the gap region. We first present an analytical expression for the dispersion relation of an impurity band induced by hybridization of bound states associated with each single vacancy defect. Then, we increase the size of vacancy defects to inc…
The Landauer-Büttiker conductivity of arbitrary uniaxial spatially dependent strain in an armchair graphene nanoribbon is studied. Due to the uniaxial character of the strain, the corresponding transfer matrix can be reduced to a product of $2\times2$ matrices. Then the conductivity and the Fano factor can be calculated from this product. As an example of the technique, sinusoidal space dependent strain fields are studied using two different strain wavelengths. For the bigger wavelength the conductivity is reduced when compared with the unstrained case, although both conductivities are almost …
The effect of the uniaxial strain on the current-voltage characteristic of a typical armchair graphene-nanoribbon-hBN heterostructure device is simulated numerically by employing the nearest-neighbor tight-binding model and the non-equilibrium Green's function formalism. Simulations clearly reveal the following notable dependencies: (i) the strain invariably reduces the current; (ii) the strain applied in the armchair direction markedly widens the main peak of the current over a larger region of the bias voltage compared with the unstrained state; (iii) the current decreases faster when the st…
Performance Analysis of Boron Nitride Embedded Armchair Graphene Nanoribbon MOSFET with Stone Wales Defects
研究了石墨烯-氮化硼（GNR-BN）扶手椅型纳米晶（a-GNR-BN）MOSFET在其弹道输运极限下的性能。我们考虑了BN原子嵌在GNR两侧{每侧2，4，6个BN}的a-GNR-BN的三种几何构型3 p，3 p +1和3 p +2。利用密度泛函理论{DFT}对这些H钝化结构的带隙、有效质量和态密度等材料性质进行了计算。利用这些材料参数，在非平衡格林函数（NEGF）形式下进行了自洽Poisson-Schrodinger模拟，计算了弹道MOSFET器件的特性。对于宽度约为5 nm的混合纳米管，发现模拟的导通电流在276 uA - 291 uA的范围内，对于VDD = 0.68 V，导通/关断比为7.1 x 10^6 - 7.4 x 10^6，对应于10 nm技术节点。我们进一步研究了随机分布的Stone Wales {SW}缺陷在这些混合结构中的影响，并且对于6.35%的SW缺陷密度，仅观察到2.52%的导通电流退化。
Graphene nanoribbons with armchair edges (AGNRs) have bandgaps that can be flexibly tuned via the ribbon width. A junction made of a narrower AGNR sandwiched between two wider AGNR leads was recently reported to possess two perfect transmission channels close to the Fermi level. Here, we report that by using a bias voltage to drive these transmission channels into the gap of the wider AGNR lead, we can obtain a negative differential resistance (NDR) effect. Owing to the intrinsic properties of the AGNR junctions, the on-set bias reaches as low as ~ 0.2 V and the valley current almost vanishes.…
Properties of bulk and boundaries of materials can, in general, be quite different, both for topological and non-topological reasons. One of the simplest boundary problems to pose is the tight-binding problem of noninteracting electrons on a finite honeycomb lattice. Despite its simplicity, the problem is quite rich and directly related to the physics of graphene. We revisit this long-studied problem and present an analytical derivation of the electron spectrum and wave functions for graphene rectangular derivatives. We provide an exact analytical description of extended and localized states, …
Edge-induced gap states in finite phosphorene layers are examined using analytical models and density functional theory. The nature of such gap states depends on the direction of the cut. Armchair nanoribbons are insulating, whereas nanoribbons cut in the perpendicular direction (with zigzag and cliff-type edges) are metallic, unless they undergo a reconstruction or distortion with cell doubling, which opens a gap. All stable nanoribbons with unsaturated edges have gap states that can be removed by hydrogen passivation. Armchair nanoribbon edge states decay exponentially with the distance to t…
Graphene nanoribbons (GNRs) synthesized using a bottom-up technique potentially enable future electronic devices owing to the tunable electronic structures depending on the well-defined width and edge geometry. For instance, armchair-edged GNRs (AGNRs) exhibit width-dependent bandgaps. However, the bandgaps of AGNRs synthesized experimentally thus far are relatively large, well above 1 eV. Such a large bandgap may deteriorate device performances due to large Schottky barriers and carrier effective masses. We describe the bottom-up synthesis of AGNRs with a smaller bandgap using dibromobenzene-…
