Nanoribbon Geometry Research Articles

Designing Moiré Patterns by Shearing.

We analyze the elastic properties, structural effects, and low-energy physics of a sheared nanoribbon placed on top of graphene, which creates a gradually changing moiré pattern. By means of a classical elastic model we derive the strains in the ribbon and we obtain its electronic energy spectrum with a scaled tight-binding model. The size of the sheared region is determined by the balance between elastic and van der Waals energy, and different regimes are identified. Near the clamped edge, moderate strains and small twist angles lead to one-dimensional channels. Near the sheared edge, a long region behaves like magic angle twisted bilayer graphene (TBG), showing a sharp peak in the density of states, mostly isolated from the rest of the spectrum. We also calculate the band topology along the ribbon and we find that it is stable for large intervals of strains and twist angles. Together with the experimental observations, these results show that the sheared nanoribbon geometry is ideal for exploring superconductivity and correlated phases in TBG in the very sought-after regime of ultralow twist angle disorder.

Artificial Graphene Nanoribbons with Tailored Topological States

Low-dimensional materials functioning at the nanoscale are a critical component for a variety of current and future technologies. From the optimization of light harvesting solar technologies to novel electronic and magnetic device architectures, key physical phenomena are occurring at the nanometer and atomic length-scales and predominately at interfaces. In this presentation, I will discuss low-dimensional material research occurring in the Quantum and Energy Materials (QEM) group at the Center for Nanoscale Materials. Specifically, the synthesis of artificial graphene nanoribbons by positioning carbon monoxide molecules on a copper surface to confine its surface state electrons into artificial atoms positioned to emulate the low-energy electronic structure of graphene derivatives. We demonstrate that the dimensionality of artificial graphene can be reduced to one dimension with proper “edge” passivation, with the emergence of an effectively-gapped one-dimensional nanoribbon structure. Remarkably, these one-dimensional structures show evidence of topological effects analogous to graphene nanoribbons. Guided by first-principles calculations, we spatially explore robust, zero-dimensional topological states by altering the topological invariants of quasi-one-dimensional artificial graphene nanostructures. The robustness and flexibility of our platform allows us to toggle the topological invariants between trivial and non-trivial on the same nanostructure. Our atomic synthesis gives access to nanoribbon geometries beyond the current reach of synthetic chemistry, and thus provides an ideal platform for the design and study of novel topological and quantum states of matter. Figure 1

Effective theory for graphene nanoribbons with junctions

Graphene nanoribbons are a promising candidate for fault-tolerant quantum electronics. In this scenario, qubits are realized by localized states that can emerge on junctions in hybrid ribbons formed by two armchair nanoribbons of different widths. We derive an effective theory based on a tight-binding ansatz for the description of hybrid nanoribbons and use it to make accurate predictions of the energy gap and nature of the localization in various hybrid nanoribbon geometries. We use quantum Monte Carlo simulations to demonstrate that the effective theory remains applicable in the presence of Hubbard interactions. We discover, in addition to the well-known localizations on junctions, which we call “Fuji”, a new type of “Kilimanjaro” localization smeared out over a segment of the hybrid ribbon. We show that Fuji localizations in hybrids of width N and N+2 armchair nanoribbons occur around symmetric junctions if and only if N(mod3)=1, while edge-aligned junctions never support strong localization. This behavior cannot be explained relying purely on the topological Z2 invariant, which has been believed to be the origin of the localizations to date. Published by the American Physical Society 2024

Atomic ordered doping leads to enhanced sensitivity of phosgene gas detection in graphene nanoribbon: a quantum DFT approach

We explore a novel sensor for detection of phosgene gas by graphene derivatives such as pristine and doped graphene nanoribbons via first principles calculations. The interaction of phosgene molecule with various edge and center doped configurations of boron, phosphorus and boron-phosphorus co-doped armchair graphene nanoribbon (AGNR) and zigzag graphene nanoribbon (ZGNR) is investigated through density functional theory (DFT). P-doped systems showcase chemisorption, displaying enhanced sensitivity to phosgene detection as reflected by a more negative adsorption energy values, accompanied by a prominent charge transfer due to the doping. Regardless of nanoribbon geometry, the binding energies of P-doped systems exhibit notable uniformity within the range of −8.01 eV to −8.49 eV, however the adsorption energies in ZGNR are significantly lower than those observed in AGNR. Due to much higher(lower) electron-donating (accepting) capacity of phosphorous(boron) atoms in comparison to ‘C’ atom, substitutional doping with ‘P’ or ‘B’ atoms in AGNR has signifiant impact on the structural, electronic and adsorption properties of the nanoribbons. We observe that phosphorus doped configurations (edge/center) effectively interact with phosgene molecule with higher adsorption that corresponds to the chemisorption phenomenon. The strongest adsorption energy (−8.83 eV) is obtained for P doped configurations, followed by that for B+P co-doped AGNR (−4.23 eV). These results suggest significantly stronger adsorption of phosgene gas on P doped AGNR than on any other systems reported so far. Band structure analysis estimates that by phosphorus doping, changes in the band gap is significant and it also shows prominent changes in the band structures. Isosurface electronic charge density plots identify that the transfer of charge takes place from graphene system to phosgene molecule. Thus, significant variation in adsorption and electronic properties of P doped AGNR reveal that these geometries immensely promote the detection of phosgene gas, and may be considered as promising chemical sensor for phosgene removal.

Geometric Transformations Afforded by Rotational Freedom in Aramid Amphiphile Nanostructures.

Molecular self-assembly in water leads to nanostructure geometries that can be tuned owing to the highly dynamic nature of amphiphiles. There is growing interest in strongly interacting amphiphiles with suppressed dynamics, as they exhibit ultrastability in extreme environments. However, such amphiphiles tend to assume a limited range of geometries upon self-assembly due to the specific spatial packing induced by their strong intermolecular interactions. To overcome this limitation while maintaining structural robustness, we incorporate rotational freedom into the aramid amphiphile molecular design by introducing a diacetylene moiety between two aramid units, resulting in diacetylene aramid amphiphiles (D-AAs). This design strategy enables rotations along the carbon-carbon sp hybridized bonds of an otherwise fixed aramid domain. We show that varying concentrations and equilibration temperatures of D-AA in water lead to self-assembly into four different nanoribbon geometries: short, extended, helical, and twisted nanoribbons, all while maintaining robust structure with thermodynamic stability. We use advanced microscopy, X-ray scattering, spectroscopic techniques, and two-dimensional (2D) NMR to understand the relationship between conformational freedom within strongly interacting amphiphiles and their self-assembly pathways.

Multitude of exceptional points in van der Waals magnets

Several works have recently addressed the emergence of exceptional points (EPs), i.e., degeneracies of non-Hermitian Hamiltonians, in the long-wavelength dynamics of coupled magnetic systems. Here, by focusing on the driven magnetization dynamics of a van der Waals ferromagnetic bilayer, we show that exceptional points can appear over extended portions of the first Brillouin zone as well. Furthermore, we demonstrate that the effective non-Hermitian magnon Hamiltonian, whose eigenvalues are purely real or come in complex conjugate pairs, respects an unusual wavevector-dependent pseudo-Hermiticity. Finally, for both armchair and zigzag nanoribbon geometries, we discuss both the complex and purely real spectra of the topological edge states and their experimental implications.

Extended high-harmonic spectra through a cascade resonance in confined quantum systems

The study of high-harmonic generation in confined quantum systems is vital to establishing a complete physical picture of harmonic generation from atoms and molecules to bulk solids. Based on a multilevel approach, we demonstrate how intraband resonances significantly influence the harmonic spectra via charge pumping to the higher subbands and, thus, redefine the cutoff laws. As a proof of principle, we consider the interaction of graphene nanoribbons, with zigzag as well as armchair terminations, and resonant fields polarized along the cross-ribbon direction. Here, this effect is particularly prominent due to many nearly equi-separated energy levels. In such a scenario, a cascade resonance effect can take place in high-harmonic generation when the field strength is above a critical threshold, which is completely different from the harmonic generation mechanism of atoms, molecules and bulk solids. We further discuss the implications not only for other systems in a nanoribbon geometry, but also systems where only a few subbands (energy levels) meet this frequency-matching condition by considering a generalized multilevel Hamiltonian. Our study highlights that cascade resonance bears fundamentally distinct influence on the laws of harmonic generation, specifically the cutoff laws based on laser duration, field strength, and wavelength, thus unraveling new insights in solid-state high-harmonic generation.

In-plane magnetic field-driven symmetry breaking in topological insulator-based three-terminal junctions

Topological surface states of three-dimensional topological insulator nanoribbons and their distinct magnetoconductance properties are promising for topoelectronic applications and topological quantum computation. A crucial building block for nanoribbon-based circuits are three-terminal junctions. While the transport of topological surface states on a planar boundary is not directly affected by an in-plane magnetic field, the orbital effect cannot be neglected when the surface states are confined to the boundary of a nanoribbon geometry. Here, we report on the magnetotransport properties of such three-terminal junctions. We observe a dependence of the current on the in-plane magnetic field, with a distinct steering pattern of the surface state current towards a preferred output terminal for different magnetic field orientations. We demonstrate that this steering effect originates from the orbital effect, trapping the phase-coherent surface states in the different legs of the junction on opposite sides of the nanoribbon and breaking the left-right symmetry of the transmission across the junction. The reported magnetotransport properties demonstrate that an in-plane magnetic field is not only relevant but also very useful for the characterization and manipulation of transport in three-dimensional topological insulator nanoribbon-based junctions and circuits, acting as a topoelectric current switch.

Tailoring plasmon excitations in alpha -{mathcal {T}}_3 armchair nanoribbons

We have calculated and investigated the electronic states, dynamical polarization function and the plasmon excitations for alpha -{mathcal {T}}_3 nanoribbons with armchair-edge termination. The obtained plasmon dispersions are found to depend significantly on the number of atomic rows across the ribbon and the energy gap which is also determined by the nanoribbon geometry. The bandgap appears to have the strongest effect on both the plasmon dispersions and their Landau damping. We have determined the conditions when relative hopping parameter alpha of an alpha -{mathcal {T}}_3 lattice has a strong effect on the plasmons which makes our material distinguished from graphene nanoribbons. Our results for the electronic and collective properties of alpha -{mathcal {T}}_3 nanoribbons are expected to find numerous applications in the development of the next-generation electronic, nano-optical and plasmonic devices.

Finite-size effects in wave transmission through plasmonic crystals: A tale of two scales

We study optical coefficients that characterize wave propagation through layered structures called plasmonic crystals. These consist of a finite number of stacked metallic sheets embedded in dielectric hosts with a subwavelength spacing. By adjustment of the frequency, spacing, number as well as geometry of the layers, these structures may exhibit appealing transmission properties in a range of frequencies from the terahertz to the mid-infrared regime. Our approach uses a blend of analytical and numerical methods for the distinct geometries with infinite, translation invariant, flat sheets and nanoribbons. We describe the transmission of plane waves through a plasmonic crystal in comparison to an effective dielectric slab of equal total thickness that emerges from homogenization, in the limit of zero interlayer spacing. We demonstrate numerically that the replacement of the discrete plasmonic crystal by its homogenized counterpart can accurately capture a transmission coefficient akin to the extinction spectrum, even for a relatively small number of layers. We point out the role of a geometry-dependent corrector field, which expresses the effect of subwavelength surface plasmons. In particular, by use of the corrector we describe lateral resonances inherent to the nanoribbon geometry.

Graphene patch antenna with lateral edges defined by armchair or zigzag structures and PBG substrate

In this work, we study the radiation characteristics of a graphene patch antenna in the terahertz band. Antenna performance is maximized by varying specific sub-components. The first variation is the addition of graphene nanoribbons (armchair and zigzag) on the left and right edges of the graphene patch, in order to evaluate the influence of these structures on a patch antenna. Subsequently, air holes are inserted into the silica substrate in order to reduce surface waves effects and increase bandwidth. GNU Octave and HFSS software were used for the modeling and simulation of the antenna and its variations. The results obtained (return loss, impedance, radiation diagram, gain and current density) were good when the structure was modeled only with silica substrate and the best nanoribbon geometry that contributes to the maximization of the performance of the graphene patch antenna is the zigzag one with return loss of $$-\,17.508$$ dB and $$-\,23.490$$ dB in two resonance bands and gain of 3.7 dB. However, when the periodic substrate was added, the antenna radiation characteristics improved considerably compared to antennas with the silica substrate without air holes, where the best result was obtained with the zigzag structure with return loss of $$-\,42.047$$ dB, but the best gain was obtained by the structure without nanoribbons (8.941 dB).

Excitonic magneto-optics in monolayer transition metal dichalcogenides: From nanoribbons to two-dimensional response

The magneto-optical response of monolayer transition metal dichalcogenides (TMDs), including excitonic effects, is studied using a nanoribbon geometry. We compute the diagonal optical conductivity and the Hall conductivity. Comparing the excitonic optical Hall conductivity to results obtained in the independent particle approximation, we find an increase in the amplitude corresponding to one order of magnitude when excitonic effects are included. The Hall conductivities are used to calculate Faraday rotation spectra for MoS2 and WSe2. Finally, we have also calculated the diamagnetic shift of the exciton states of WSe2 in different dielectric environments. Comparing the calculated diamagnetic shift to recent experimental measurements, we find a very good agreement between the two.

Twisted graphene nanoribbons as nonlinear nanoelectronic devices

We argue that twisted graphene nanoribbons subjected to a transverse electric field can operate as a variety of nonlinear nanoelectronic devices with tunable current-voltage characteristics controlled by the transverse field. Using the density-functional tight-binding method to address the effects of mechanical strain induced by the twisting, we show that the electronic transport properties remain almost unaffected by the strain in relevant cases and propose an efficient simplified tight-binding model which gives reliable results. The transverse electric field creates a periodic electrostatic potential along the nanoribbon, resulting in a formation of a superlattice-like energy band structure and giving rise to different remarkable electronic properties. We demonstrate that if the nanoribbon geometry and operating point are selected appropriately, the system can function as a field-effect transistor or a device with nonlinear current-voltage characteristic manifesting one or several regions of negative differential resistance. The latter opens possibilities for applications such as an active element of amplifiers, generators, and new class of nanoscale devices with multiple logic states.

Driven conductance of an irradiated semi-Dirac material

We theoretically investigate the electronic and transport properties of a semi-Dirac material under the influence of an external time dependent periodic driving field (irradiation) by means of Floquet theory. We explore the inelastic scattering mechanism between different side-bands, induced by irradiation, by using Floquet scattering matrix approach. The scattering probabilities between two nearest side-bands depend monotonically on the strength of the amplitude of the irradiation. The external irradiation induces gap into the band dispersion which is strongly dependent on the angular orientation of momentum. Although, the high frequency limit indicates that the gap opening does not occur in an irradiated semi-Dirac material, a careful analysis of the full band structure beyond this limit reveals that gap opening indeed appears for higher values of momentum (away from the Dirac point). Furthermore, the angular dependent dynamical gap is also present which cannot be captured within the high frequency approximation. The contrasting features of irradiated semi-Dirac material, in comparison to irradiated graphene, can be probed via the behavior of conductance. The latter exhibits the appearance of non-zero conductance dips due to the gap opening in Floquet band spectrum. Moreover, by considering a nanoribbon geometry of such material, we also show that it can host a pair of edge modes which are fully decoupled from the bulk, which is in contrast to the case of graphene nanoribbon where the edge modes are coupled to the bulk. We also investigate that if the nanoribbon of this material is exposed to the external irradiation, decoupled edge modes penetrate into the bulk.

Field-induced spin-polarized electronic and optical properties of armchair stanene nanoribbons

Electronic and optical properties of armchair stanene nanoribbons are studied within the sp3 tight-binding model including spin-orbit coupling in the presence of in-plane electric field. Electric field strongly modulates energy dispersions leading to a zero-gap transition, shift in edge-states, and exhibition of spin-splitting states. Then, the complex dielectric functions in the long wavelength limit is calculated from the gradient approximation. More field-induced transition channels exhibit richer optical spectra which further reveal spin-polarized feature at low frequency. Prominent plasmons in loss spectra come from π–σ mixing orbital. The plasmon peak frequency and height are tuned by field strength. Also, the threshold plasmon frequency linearly decreases as electric field increases and it vanishes at critical field. The reflectance exhibits oscillatory behaviors and shows dip structures with sharp plasmon edge, undergoing a red-shift with increasing field. The calculated results fully show that field-modulations of electronic and optical properties strongly depend on nanoribbon's geometry.

Exact solutions for two-dimensional topological superconductors: Hubbard interaction induced spontaneous symmetry breaking

We present an exactly solvable model of a spin-triplet $f$-wave topological superconductor on the honeycomb lattice in the presence of the Hubbard interaction for arbitrary interaction strength. First we show that the Kane-Mele model with the corresponding spin-triplet $f$-wave superconducting pairings becomes a full-gap topological superconductor possessing the time-reversal symmetry. We then introduce the Hubbard interaction. The exactly solvable condition is found to be the emergence of perfect flat bands at zero energy. They generate infinitely many conserved quantities. It is intriguing that the Hubbard interaction breaks the time-reversal symmetry spontaneously. As a result, the system turns into a trivial superconductor. We demonstrate this topological property based on the topological number and by analyzing the edge state in nanoribbon geometry.

Optical properties of silicene, Si/Ag(111), and Si/Ag(110)

We present a state-of-the-art study of the optical properties of free-standing silicene and of single-layer Si 1D and 2D nanostructures supported on Ag(110) and Ag(111) substrates. Ab initio simulations of reflectance anisotropy spectroscopy (RAS) and surface differential reflectivity spectroscopy (SDRS) applied to the clean Ag surface and Si/Ag interfaces are compared with new measurements. For Si/Ag(110) we confirm a pentagonal nanoribbon geometry, strongly bonded to the substrate, and rule out competing zigzag chain and silicenelike models. For Si/Ag(111) we reproduce the main experimental features and isolate the optical signal of the epitaxial silicene overlayer. The absorption spectrum of a silicene sheet computed including excitonic and local field effects is found to be quite similar to that calculated within an independent particle approximation, and shows strong modifications when adsorbed on a Ag substrate. Important details of the computational approach are examined and the origins of the RAS and SDRS signals are explained in terms of the interface and substrate response functions. Our study does not find any evidence for Si adlayers that retain the properties of freestanding silicene.

Thermoelectric power factor of nanocomposite materials from two-dimensional quantum transport simulations

Nanocomposites are promising candidates for the next generation of thermoelectric materials since they exhibit extremely low thermal conductivities as a result of phonon scattering on the boundaries of the various material phases. The nanoinclusions, however, should not degrade the thermoelectric power factor, and ideally should increase it, so that benefits to the ZT figure of merit can be achieved. In this work we employ the nonequilibrium Green's function quantum transport method to calculate the electronic and thermoelectric coefficients of materials embedded with nanoinclusions. For computational effectiveness we consider two-dimensional nanoribbon geometries, however, the method includes the details of geometry, electron-phonon interactions, quantization, tunneling, and the ballistic to diffusive nature of transport, all combined in a unified approach. This makes it a convenient and accurate way to understand electronic and thermoelectric transport in nanomaterials, beyond semiclassical approximations, and beyond approximations that deal with the complexities of the geometry. We show that the presence of nanoinclusions within a matrix material offers opportunities for only weak energy filtering, significantly lower in comparison to superlattices, and thus only moderate power factor improvements. However, we describe how such nanocomposites can be optimized to limit degradation in the thermoelectric power factor and elaborate on the conditions that achieve the aforementioned mild improvements. Importantly, we show that under certain conditions, the power factor is independent of the density of nanoinclusions, meaning that materials with large nanoinclusion densities which provide very low thermal conductivities can also retain large power factors and result in large ZT figures of merit.

Influence of interface geometry on phase stability and bandgap engineering in boron nitride substituted graphene: A combined first-principles and Monte Carlo study

Using combination of Density Functional Theory and Monte Carlo simulation, we study the phase stability and electronic properties of two dimensional hexagonal composites of boron nitride and graphene, with a goal to uncover the role of the interface geometry formed between the two. Our study highlights that preferential creation of extended armchair interfaces may facilitate formation of solid solution of boron nitride and graphene within a certain temperature range. We further find that for band-gap engineering, armchair interfaces or patchy interfaces with mixed geometry are most suitable. Extending the study to nanoribbon geometry shows that reduction of dimensionality makes the tendency to phase segregation of the two phases even stronger. Our thorough study should form an useful database in designing boron nitride-graphene composites with desired properties.

Transmission spectra and valley processing of graphene and carbon nanotube superlattices with inter-valley coupling

We numerically investigate the electronic transport properties of graphene nanoribbons and carbon nanotubes with inter-valley coupling, e.g., in and superlattices. By taking the graphene superlattice as an example, we show that tailoring the bulk graphene superlattice results in rich structural configurations of nanoribbons and nanotubes. After studying the electronic characteristics of the corresponding armchair and zigzag nanoribbon geometries, we find that the linear bands of carbon nanotubes can lead to the Klein tunnelling-like phenomenon, i.e., electrons propagate along tubes without backscattering even in the presence of a barrier. Due to the coupling between K and valleys of pristine graphene by supercells, we propose a valley-field-effect transistor based on the armchair carbon nanotube, where the valley polarization of the current can be tuned by applying a gate voltage or varying the length of the armchair carbon nanotubes.