We report electronic structure and electric field modulation calculations in the width direction for armchair graphene nanoribbons (acGNRs) using a semi-empirical extended Huckel theory. Important band structure parameters are computed, e.g. effectives masses, velocities and bandgaps. For the three types of acGNRs, the pz orbital tight-binding parameters are extracted if feasible. Furthermore, the effect of electric field in the width direction on acGNRs dispersion is explored. It is shown that for the two types of semiconducting acGNRs, an external electric field can reduce the bandgap to a few meV with different quantitative behavior.
By using analytical solution of a tight-binding model for armchair nanoribbons, it is confirmed that the solution represents the standing wave formed by intervalley scattering and that pseudospin is invariant under the scattering. The phase space of armchair nanoribbon which includes a single Dirac singularity is specified. By examining the effects of boundary perturbations on the wave function, we suggest that the existance of a strong boundary potential is inconsistent with the observation in a recent scanning tunneling microscopy. Some of the possible electron-density superstructure pattern…
We present the analytical solution of the wavefunction and energy dispersion of armchair graphene nanoribbons (GNRs) based on the tight-binding approximation. By imposing hard-wall boundary condition, we find that the wavevector in the confined direction is discretized. This discrete wavevector serves as the index of different subbands. Our analytical solutions of wavefunction and associated energy dispersion reproduce the numerical tight-binding results and the solutions based on the k*p approximation. In addition, we also find that all armchair GNRs with edge deformation have energy gaps, wh…
We study analytically, based on the tight-binding model, the electronic band structure of armchair AA-stacked bilayer graphene nanoribbons (BLGNRs) in several regimes. We apply hard-wall boundary conditions to determine the discretion dominating on the Bloch wavefunctions in the confined direction. First we consider an ideal case, perfect nanoribbons without any edge deformation, and show that their electronic properties are strongly size-dependent. We find that the narrow armchair AA-stacked BLGNRs (similar to single-layer graphene nanoribbons) may be metallic or semiconducting depending on t…
By applying tight binding model, we investigate the electronic and transport properties of randomly distributed Stone-Wales (SW) defects on an armchair graphene nanoribbon (AGNR). We use four different functions, as distribution functions, to generate our SW defected nanoribbons. It is found that defect density can have a major effect on the conductance of our defected system, whilst other configurations such as defect orientation will contribute less. In our investigations. some special geometries are found, which shows interesting electronic and transport properties. These special cases alon…
By analytically constructing the matrix elements of an electron-phonon interaction for the $D$ band in the Raman spectra of armchair graphene nanoribbons, we show that pseudospin and momentum conservation result in (i) a $D$ band consisting of two components, (ii) a $D$ band Raman intensity that is enhanced only when the polarizations of the incident and scattered light are parallel to the armchair edge, and (iii) the $D$ band softening/hardening behavior caused by the Kohn anomaly effect is correlated with that of the $G$ band. Several experiments are mentioned that are relevant to these resu…
We present a first-principles study of bare and hydrogen passivated armchair nanoribbons of the puckered single layer honeycomb structures of silicon and germanium. Our study includes optimization of atomic structure, stability analysis based on the calculation of phonon dispersions, electronic structure and the variation of band gap with the width of the ribbon. The band gaps of silicon and germanium nanoribbons exhibit family behavior similar to those of graphene nanoribbons. The edges of bare nanoribbons are sharply reconstructed, which can be eliminated by the hydrogen termination of dangl…
Based on atomistic simulations, the nonlinear elastic properties of monolayer graphene nanoribbons under quasistatic uniaxial tension are predicted, emphasizing the effect of edge structures (armchair and zigzag, without and with hydrogen passivation). The results of atomistic simulations are interpreted within a theoretical framework of thermodynamics, which enables determination of the nonlinear functions for the strain-dependent edge energy and the hydrogen adsorption energy, for both zigzag and armchair edges. Due to the edge effects, the initial Young's modulus of graphene nanoribbons und…
This paper presents electronic spectra of zigzag and armchair graphene nanoribbons calculated within the tight-binding model for pi-electrons. Zigzag and armchair nanoribbons of different edge geometries are considered, with surface perturbation taken into account. The properties of surface states are discussed on the basis of their classification into Tamm states and Shockley states. In armchair nanoribbons surface states are shown to close the energy gap at the Dirac point for certain edge geometries.
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…
Intrinsic Properties of Bipolarons in Armchair Graphene Nanoribbons
Federal Institute of Education, Science and Technology of Góias（戈亚斯联邦教育、科学与理工学院）；Institute of Physics, University of Brasília（巴西利亚大学物理研究所）；PPGCIMA, Campus Planaltina, University of Brasília（巴西利亚大学普拉兰蒂纳校区PPGCIMA）
We study the properties of flat-bands that appear in a heterostructure composed of strands of different widths of graphene armchair nanoribbons. One of the flat-bands is reminiscent of the one that appears in pristine armchair nanoribbons and has its origin in a quantum mechanical destructive interference effect, dubbed `Wannier orbital states' by Lin et al. in Phys. Rev. B 79, 035405 (2009). The additional flat-bands found in these heterostructures, some reasonably closer to the Fermi level, seem to be generated by a similar interference process. After doing a thorough tight-binding analysis …
The electronic properties of antimonene, single-layer Sb, are attracting great attention. In this paper, spin transport in armchair antimonene nanoribbon (ASbNR) is investigated. Following the tight-binding model, we calculate both the transmission probability and the conductance by means of the non-equilibrium Green's function (NEGF) method. The effects of an external electric field vertical to the ribbon plane are explored. Our results indicate that the spin-flip rate increases with the vertical electric field. Disorder effects on spin transport are addressed by considering the presence of c…
Armchair silicene nanoribbons with width of 9-39 silicon atoms are investigated by using self-consistent field crystal orbital method based on density functional theory. The carrier mobilities obtained from deformation potential theory oscillate with respect to the width and the values are a fraction of what the graphene nanoribbons have. The buckled structure, hydrogen saturation, edge reconstruction as well as edge roughness decrease the carrier mobilities which are explained with the aid of crystal orbitals.
Finite-length armchair graphene nanoribbons can behave as one dimensional topological materials, that may show edge states in their zigzag-terminated edges, depending on their width and termination. We show here a full solution of Tight-Binding graphene rectangles of any length and width that can be seen as either finite-length armchair or zigzag ribbons. We find exact analytical expressions for both bulk and edge eigen-states and eigen-energies. We write down exact expressions for the Coulomb interactions among edge states and introduce a Hubbard-dimer model to analyse the emergence and featu…
We employ first-principles calculations based density-functional-theory (DFT) approach to study electronic properties of partially and fully edge-hydrogenated armchair boron-nitrogen-carbon (BNC) nanoribbons (ABNCNRs), with widths between 0.85 nm to 2.3 nm. Due to the partial passivation of edges, electrons which do not participate in the bonding, form new energy states located near the Fermi-level. Because of these additional bands, some ABNCNRs exhibit metallic behavior, which is quite uncommon in armchair nanoribbons. Our calculations reveal that the metallic behavior is observed for the fo…
We report on the energy level alignment evolution of valence and conduction bands of armchair-oriented graphene nanoribbons (aGNR) as their band gap shrinks with increasing width. We use 4,4-dibromo-para-terphenyl as molecular precursor on Au(111) to form extended poly-para-phenylene nanowires, which can be fused sideways to form atomically precise aGNRs of varying widths. We measure the frontier bands by means of scanning tunneling spectroscopy, corroborating that the nanoribbons band gap is inversely proportional to their width. Interestingly, valence bands are found to show Fermi level pinn…
A form of an indirect Ruderman-Kittel-Kasuya-Yosida (RKKY)-like coupling between magnetic on-site impurities in armchair graphene nanoribbons is studied theoretically. The calculations are based on a tight-binding model for a finite nanoribbon system with periodic boundary conditions. A pronounced Friedel-oscillation-like dependence of the coupling magnitude on the impurity position within the nanoribbon resulting from quantum size effects is found and investigated. In particular, the distance dependence of coupling is analysed. For semiconducting nanoribbons, this dependence is exponential-li…
Silicene is a two-dimensional quantum spin-Hall insulator. We study the edge channels of silicene nanoribbons from the viewpoint of the topological protection and the interference between the two edges. It is found that the behaviors of the helical edge channels (HECs) are completely different between the armchair and zigzag edges. The penetration depths $ξ$ of the HEC is antiproportional to the spin-orbit gap for the armchair edge $ξ_{\rm arm} \sim \hbar v_\text{F}/ Δ$ ($v_\text{F}$: the Fermi velocity, $Δ$: the gap due to the spin-orbit interaction), while it remains as short as the lattice …
We investigate the thermal conductivity in the armchair and zigzag MoS$_{2}$ nanoribbons, by combining the non-equilibrium Green's function approach and the first-principles method. A strong orientation dependence is observed in the thermal conductivity. Particularly, the thermal conductivity for the armchair MoS$_{2}$ nanoribbon is about 673.6 Wm$^{-1}$K$^{-1}$ in the armchair nanoribbon, and 841.1 Wm$^{-1}$K$^{-1}$ in the zigzag nanoribbon at room temperature. By calculating the Caroli transmission, we disclose the underlying mechanism for this strong orientation dependence to be the fewer p…
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…
Graphene nanoribbons (GNRs) are one-dimensional (1D) structures that exhibit a rich variety of electronic properties1-17. Therefore, they are predicted to be the building blocks in next-generation nanoelectronic devices. Theoretically, it has been demonstrated that armchair GNRs can be divided into three families, i.e., Na = 3p, Na = 3p + 1, and Na = 3p + 2 (here Na is the number of dimer lines across the ribbon width and p is an integer), according to their electronic structures, and the energy gaps for the three families are quite different even with the same p1,3-6. However, a systematic ex…
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.
Excitonic spectra of armchair graphene nanoribbons (AGNRs) obtained from a full many-body exact diagonalization of the Hubbard model are reported for both longitudinally and transversely polarized photons, thus providing a complete survey of low-energy may-body optical excitations in these systems. The resulting one-photon allowed eigenstates turn out to be well separated in energy from each other but both couple to the same set of two-photon allowed states. The magnitude of the calculated optical oscillator strengths for perpendicular polarization suggest that these optical features can be in…
Quantum-dot states in graphene nanoribbons (GNR) were calculated using density-functional theory, considering the effect of the electric field of gate electrodes. The field is parallel to the GNR plane and was generated by an inhomogeneous charge sheet placed atop the ribbon. Varying the electric field allowed to observe the development of the GNR states and the formation of localized, quantum-dot-like states in the band gap. The calculation has been performed for armchair GNRs and for armchair ribbons with a zigzag section. For the armchair GNR a static dielectric constant of ε approx. 4 coul…
The conductivity of armchair graphene nanoribbons in the presence of short-range impurities and edge roughness is studied theoretically using the Boltzmann transport equation for quasi-one-dimensional systems. As the number of occupied subbands increases, the conductivity due to short-range impurities converges towards the two-dimensional case. Calculations of the magnetoconductivity confirm the edge-roughness-induced dips at cyclotron radii close to the ribbon width suggested by the recent quantum simulations.
Nanoribbons (nanographite ribbons) are carbon systems analogous to carbon nanotubes. We characterize a wide class of nanoribbons by a set of two integers $<p,q>$, and then define the width $w$ in terms of $p$ and $q$. Electronic properties are explored for this class of nanoribbons. Zigzag (armchair) nanoribbons have similar electronic properties to armchair (zigzag) nanotubes. The band gap structure of nanoribbons exhibits a valley structure with stream-like sequences of metallic or almost metallic nanoribbons. These sequences correspond to equi-width curves indexed by $w$. We reveal a peculi…
Bottom-up assembled nanomaterials and nanostructures allow for the studies of rich and unprecedented quantum-related and mesoscopic transport phenomena. However, it can be difficult to quantify the correlations between the geometrical or structural parameters obtained from advanced microscopy and measured electrical characteristics when they are made into macroscopic devices. Here, we propose a strategy to connect the nanomaterial morphologies and the device performance through a Monte Carlo device model and apply it to understand the scaling trends of bottom-up synthesized armchair graphene n…
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…
The characteristics of energy band spectrum of armchair graphene nanoribbons in presence of line defect are analyzed within a simple non-interacting tight-binding framework. In metallic nanoribbons an energy gap may or may not appear in the band spectrum depending on the location of the defect line, while in semiconducting ribbons the gaps are customized, yielding the potential applicabilities of graphene nanoribbons in nanoscale electronic devices. With a more general model, we also investigate two-terminal electron transport using Green's function formalism.
The thermoelectric properties of MoS2 armchair nanoribbons with different width are studied by using first-principles calculations and Boltzmann transport theory, where the relaxation time is predicted from deformation potential theory. Due to the dangling bonds at the armchair edge, there is obvious structure reconstruction of the nanoribbons which plays an important role in governing the electronic and transport properties. The investigated armchair nanoribbons are found to be semiconducting with indirect gaps, which exhibit interesting width-dependent oscillation behavior. The smaller gap o…
The effects of tensile strain on the current-voltage (I-V) characteristics of hydrogenated-edge armchair graphene nanoribbons (HAGNRs) are investigated by using DFT theory. The strain is introduced in two different ways related to the two types of systems studied in this work: in-plane strained systems (A), and out-of-plane strained systems due to bending (B). These two kinds of strain lead to make a distinction among three cases: in-plane strained systems with strained electrodes (A1) and with unstrained electrodes (A2), and out-of-plane homogeneously strained systems with unstrained, fixed e…
Conductance fluctuations produced by the presence of disorder in zigzag and armchair graphene nanoribbons are studied. We show that quantum transport in zigzag nanoribbons takes place via edge states which are exponentially localized, as in the standard Anderson localization problem, whereas for armchair nanoribbons the symmetry of the graphene sublattices produces anomalous localization, or delocalization. We show that these two different electron localizations lead to significant differences of the conductance statistics between zigzag and armchair nanoribbons. In particular, armchair nanori…
We demonstrate the topological properties of the band-gap of armchair graphene nanoribbons in a spatially varying staggered sublattice potential. Several general scaling laws are presented to quantify the band gap variation. It is found that all armchair nanoribbons are described by one of three distinct classes depending on their width, one of which is the well known massless Dirac condition, and the other two we call potentially gapless, and gapless-superlattice. We construct an effective theory which faithfully reproduces these results, and makes explicit the nature of the competing masses …
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 study the conductance of graphene nanoribbons with long-range disorder. Due to the absence of intervalley scattering from the disorder potential, time-reversal symmetry (TRS) can be effectively broken even without a magnetic field, depending on the type of ribbon edge. Even though armchair edges generally mix valleys, we show that metallic armchair nanoribbons possess a hidden pseudovalley structure and effectively broken TRS. In contrast, semiconducting armchair nanoribbons inevitably mix valleys and restore TRS. As a result, in strong disorder metallic armchair ribbons exhibit a perfectly…
Graphene nanoribbons are quasi-one-dimensional meterials with finite width. Characterizing a wide class of nanoribbons by edge shape and width, we make a systematic analysis of their electronic properties. The band gap structure of nanoribbons is shown to exhibit a valley structure with stream-like sequences of metallic or almost metallic nanoribbons. Among them, all zigzag nanoribbons are metallic, and armchair nanoribbons are metallic by period of 3. We find that these stream-like sequences correspond to equi-width curves, and that the band gap of chiral and armchair nanoribbons oscillate as…
We report energy estimated to dissociate a C-C bond of a graphene sheet to form nanoribbons of armchair and zigzag configurations using first principles calculations. For the ground state energy calculations, the configurations considered are with spin, and without spin polarization. It is observed that the energy required to dissociate a C-C bond of a graphene sheet to form zigzag configuration is higher than that of armchair configuration for both spin polarized state, as well as non-spin polarized state. Therefore, formation of smooth edged graphene nanoribbons along the crystallographic di…
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 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 f…
The low-energy spectrum of graphene nanoribbons with armchair edges (armchair nanoribbons) is described as the superposition of two non-equivalent Dirac points of graphene. In spite of the lack of well-separated two valley structures, the single-channel transport subjected to long-ranged impurities is nearly perfectly conducting, where the backward scattering matrix elements in the lowest order vanish as a manifestation of internal phase structures of the wavefunction. For multi-channel energy regime, however, the conventional exponential decay of the averaged conductance occurs. Since the int…
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 coherent spin-polarized electron transport through a zigzag-edge graphene flake (ZGF), sandwiched between two semi-infinite armchair graphene nanoribbons, is investigated by means of Landauer-Buttiker formalism. To study the edge magnetism of the ZGF, we use the half-filled Hubbard model within the Hartree-Fock approximation. The results show that the junction acts as a spin filter with high degree of spin polarization in the absence of magnetic electrodes and external fields. By applying a gate voltage the spin-filtering efficiency of this device can be effectively controlled and the spin…
Monolayer B$_2$S has been recently unveiled as a desirable honeycomb monolayer with an anisotropic Dirac cone. We investigate the Ruderman-Kittel-Kasuya-Yoshida (RKKY) interaction, between two magnetic impurity moments in armchair-terminated B$_2$S nanoribbons in the presence of strain and staggered sublattice potential. By using an accurate tight-binding model, we firstly study the electronic properties of all infinite-length armchair B$_2$S nanoribbons (ABSNRs), with different edges, in the presence of both strain and staggered potential. The ABSNRs show different electronic and magnetic beh…
Quantum size effects in armchair graphene nano-ribbons (AGNR) with hydrogen termination are investigated via density functional theory (DFT) in Kohn-Sham formulation. "Selection rules" will be formulated, that allow to extract (approximately) the electronic structure of the AGNR bands starting from the four graphene dispersion sheets. In analogy with the case of carbon nanotubes, a threefold periodicity of the excitation gap with the ribbon width (N, number of carbon atoms per carbon slice) is predicted that is confirmed by ab initio results. While traditionally such a periodicity would be obs…
Due to the weak spin-orbit interaction and the peculiar relativistic dispersion in graphene, there are exciting proposals to build spin qubits in graphene nanoribbons with armchair boundaries. However, the mutual interactions between electrons are neglected in most studies so far and thus motivate us to investigate the role of electronic correlations in armchair graphene nanoribbon by both analytical and numerical methods. Here we show that the inclusion of mutual repulsions leads to drastic changes and the ground state turns ferromagnetic in a range of carrier concentrations. Our findings hig…
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 predict intrinsic half-metallicity in armchair boron nitride nanoribbons (ABNNRs) via edge fluorination. The stability, electronic and magnetic properties of bare and edge fluorinated ABNNRs have been systematically analyzed by means of first-principles calculations within the local spin-density approximation (LSDA). The ribbons whose only edge-B atoms passivated with F atoms (i.e., edge-N atoms are un-passivated), regardless of width, are found half-metallic with a half-metal gap of 0.3 eV. A 100 \% spin polarized charge transport across the Fermi level is expected for such ribbons as the …
We present a microscopic theory for interacting graphene armchair nanoribbon quantum dots. Long range interaction processes are responsible for Coulomb blockade and spin-charge separation. Short range ones, arising from the underlying honeycomb lattice of graphene, smear the spin-charge separation and induce exchange correlations between bulk electrons - delocalized on the ribbon - and single electrons localized at the two ends. As a consequence, entangled end-bulk states where the bulk spin is no longer a conserved quantity occur. Entanglement's signature is the occurrence of negative differe…
Describing by a Hubbard type of model a thin armchair graphene ribbon in the armchair hexagon chain limit, one shows in exact terms, that even if the system does not have flat bands at all, at low concentration a mesoscopic sample can have ferromagnetic ground state, being metallic in the same time. The mechanism is connected to a common effect of correlations and confinement.
Graphene nanoribbons with armchair edges are studied for externally enhanced, but realistic parameter values: enhanced Rashba spin-orbit coupling due to proximity to a transition metal dichalcogenide like WS$_{2}$, and enhanced Zeeman field due to exchange coupling with a magnetic insulator like EuS under applied magnetic field. The presence of s--wave superconductivity, induced either by proximity or by decoration with alkali metal atoms like Ca or Li, leads to a topological superconducting phase with Majorana end modes. The topological phase is highly sensitive to the application of uniaxial…
Interfacial Coupling and Sparse Intercalation of 7-Atom-Wide Armchair Graphene Nanoribbons by N-Heterocyclic Carbene Monolayers
Empa - Swiss Federal Laboratories for Materials Science and Technology（瑞士联邦材料科学与技术研究院）；Max Planck Institute of Microstructure Physics（马克斯·普朗克微观结构物理研究所）；Technische Universität Dresden（德累斯顿工业大学）；University of Chinese Academy of Science（中国科学院大学）
We calculate the local current density in pristine armchair graphene nanoribbons (AGNRs) with varying width, $N_\mathrm{C}$, employing a density-functional-theory-based ab initio transport formalism. We observe very pronounced current patterns (streamlines) with threefold periodicity in $N_\mathrm{C}$. They arise as a consequence of quantum confinement in the transverse flow direction. Neighboring streamlines are separated by stripes of almost vanishing flow. As a consequence, the response of the current to functionalizing adsorbates is very sensitive to their placement: adsorbates located wit…
Quasi one-dimensional nanoribbons are excellent candidates for nanoelectronics, therefore here we investigate by means of density functional theory the structure and electronic properties of a new kind of 1D ribbons, namely: centered honeycomb NiSe2 nanoribbons. Depending on the crystallography and atomic composition of the edges, these ribbons can belong to one of six (two) zigzag (armchair) families. In the zigzag families, after edge reconstruction, all the bare ribbons are metallic. The influence of edge hydrogen passivation produces band gaps in two of the six families. For the armchair n…
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…
We study the transport property for armchair-edge graphene nanoribbons (AGNRs) with an adatom coupling to a semi-infinite quantum wire. Using the nonequilibrium Green's function approach with tight-binding approximation, we demonstrate that the tunneling current through the system is sensitively dependent on both the AGNR width and adatom location. Interestingly, when the adatom locates onto a carbon atom in the 3$j$th chain from the edge of a metallic AGNR, the system shows a transmission gap accompanied by a threshold voltage in $I-V$ curve like a semiconducting AGNR. This effect may be usef…
