Dependency of energy bandgap (Eg) of bilayer armchair graphene nanoribbons (AGNRB) on their widths, interlayer distance (D) and edge doping concentration of boron/nitrogen is investigated using local density approximation and compare to the results of monolayer graphene nanoribbons (AGNRM). Although Eg of AGNRB, in general, is smaller than that of AGNRM, AGNRB exhibits two distinct groups, metal and semiconductor, while AGNRM displays purely semiconducting behavior. Eg of AGNRB, moreover, is highly sensitive to D, indicating a possible application in tuning Eg by varying D. Finally, edge doping of both AGNR systems reduces Eg by 11-17%/4-10% for AGNRM/AGNRB, respectively.
In this paper, we apply the first-principle theory to explore how the electronic structures of armchair graphene nanoribbons (AGNRs) are affected by chemical modifications. The edge addends include H, F, N, NH$_{2}$, and NO$_{2}$. Our theoretical results show that the energy gaps are highly tunable by controlling the widths of AGNRs and addends. The most interesting finding is that N-passivated AGNRs with various widths are metallic due to the unique electronic features of N-N bonds. This property change of AGNRs (from semiconducting to metallic) is important in developing graphene-based devic…
Molybdenum disulfide (MoS2) is layered transition-metal dichalcogenide (TMDC), which in its monolayer form, has the direct bandgap of 1.8 eV. We investigated the effect of width and strain on quantum transport for MoS2 armchair nanoribbons. That indicates MoS2 armchair nanoribbons are a good candidate for transistors even with strain.
Seven types of armchair graphyne nanoribbons are investigated with HSE06 functional. The quantum confinements in the graphyne nanoribbons open or increase the band gaps of the corresponding two-dimensional graphynes, which is crucial to high on/off ratio in electronic device operation. The major carrier mobilities of the graphyne nanoribbons with high percentage of sp hybridized carbon atoms are very large. The sparse linking pattern results in small number of frontier crystal orbitals and small deformation potential constants, which are responsible for the large carrier mobilities. Some graph…
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are present. Isolated edge oxygen atoms cause semiconductor-metal transition via introducing edge states, while adjacent edge oxygen atoms not. For the graphene nanoribbons with all oxygen atoms on the edges, both band gap and carrier mobility alternate with respect to the ribbon width. The carrier mobilities are as 18%-65% large as those of the graphene nanoribb…
We present our study on atomic, electronic, magnetic and phonon properties of one dimensional honeycomb structure of molybdenum disulfide (MoS$_2$) using first-principles plane wave method. Calculated phonon frequencies of bare armchair nanoribbon reveal the fourth acoustic branch and indicate the stability. Force constant and in-plane stiffness calculated in the harmonic elastic deformation range signify that the MoS$_2$ nanoribbons are stiff quasi one dimensional structures, but not as strong as graphene and BN nanoribbons. Bare MoS$_2$ armchair nanoribbons are nonmagnetic, direct band gap s…
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.
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…
Motivated by the recent successful formation of the MoSi2N4 monolayer [Hong et al., Sci. 369, 670 (2020)], the structural, electronic and magnetic properties of MoSi2N4 nanoribbons (NRs) is investigated for the first time . The band structure calculations showed spin-polarization in zigzag edges and a non-magnetic semiconducting character in armchair edges. For armchair-edges, we identify an indirect to direct band gap shift compared to the MoSi2N4 monolayer, and its energy gap increases with increasing NR width. Anisotropic electrical and magnetic behavior is observed via band structure calcu…
We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the GNR edge have considerable changes when edge carbon atoms are bounded to different atoms. By introducing a phenomenological hopping parameter $t_{1}$ for nearest-neighboring hopping to represent various chemical edge modifications, we investigated the electronic structural changes of nanoribbons with different widths based on the tight-binding scheme. Theoretical results show that add…
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 f…
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…
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…
We report a first-principles study on electronic structures of the deformed armchair graphene nanoribbons (AGNRs). The variation of the energy gap of AGNRs as a function of uniaxial strain displays a zigzag pattern, which indicates that the energy gaps of AGNRs can be effectively tuned. The spatial distributions of two occupied and two empty subbands close to the Fermi level are swapped under different strains. The tunable width of energy gaps becomes narrower as increasing the width of AGNRs. Our simulations with tight binding approximation, including the nearest neighbor hopping integrals be…
In recent years, bottom-up synthesis procedures have achieved significant advancements in atomically-controlled growth of several-nanometer-long graphene nanoribbons with armchair-shaped edges (AGNRs). This greatly encourages us to explore the potential of such well-defined AGNRs in electronics and spintronics. Here, we propose an AGNR based spin valve architecture that induces a large magnetoresistance up to 900%. We find that, when an AGNR is connected perpendicularly to zigzag-shaped edges, the AGNR allows for long-range extension of the otherwise localized edge state. The huge magnetoresis…
We study the electronic correlation effects in armchair nanoribbon and nanotube using weak-coupling approach and non-Abelian density-matrix renormalization-group method. We show that upon appropriate doping, the system exhibits a new type of flat-band ferromagnetism, different from the well-known Milke-Tasaki one. The strongly correlated ground state consists of intrinsic magnetic moments of flat-band states and itinerant carriers of dispersive bands, and the exchange coupling between them yields a ferromagnetism. The resultant ferromagnetic state with metallic conductivity has a potential in …
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…
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…
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…
First principles calculations were performed to study strain effects on band gap of armchair graphene nanoribbons (AGNRs)with different edge passivation, including H, O, and OH group. The band gap of the H-passivated AGNRs shows a nearly periodic zigzag variation under strain. For O and OH passivation, the zigzag patterns are significantly shifted by a modified quantum confinement due to the edges. In addition, the band gap of the O-passivated AGNRs experiences a direct-to-indirect transition with sufficient tensile strain (~5%). The indirect gap reduces to zero with further increased strain.
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…
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 …
We extensively characterize the electronic structure of ultra-narrow graphene nanoribbons (GNRs) with armchair edges and zig-zag termini that have 5 carbon atoms across their width (5-AGNRs), as synthesised on Au(111). Scanning tunnelling spectroscopy measurements on the ribbons, recorded on both the metallic substrate and a decoupling NaCl layer, show well-defined dispersive bands and in-gap states. In combination with theoretical calculations, we show how these in-gap states are topological in nature and localised at the zig-zag termini of the nanoribbons. Besides rationalising the driving f…
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…
The bottom-up fabrication graphene nanoribbons (GNRs) has opened new opportunities to specifically control their electronic and optical properties by precisely controlling their atomic structure. Here, we address excitations in GNRs with periodic structural wiggles, so-called Chevron GNRs. Based on reflectance difference and high-resolution electron energy loss spectroscopies together with ab-initio simulations, we demonstrate that their excited-state properties are dominated by strongly bound excitons. The spectral fingerprints corresponding to different reaction stages in their bottom-up fab…
We have studied the adsorption of Li atoms at the hollow sites of graphene nanoribbons (zigzag and armchair), graphene, and fullerenes by means of density functional theory calculations including local and semilocal functionals. The binding energy of a Li atom on armchair nanoribbons (of about 1.70 eV for LSDA and 1.20 eV for PBE) is comparable to the corresponding value in graphene (1.55 and 1.04 eV for LSDA and PBE, respectively). Notably, the interaction between Li and zigzag nanoribbons is much stronger. The binding energy of Li at the edges of zigzag nanoribbons is about 50% stronger than…
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 investigate the functionalization of functional groups to graphene nanoribbons with zigzag and armchair edges using first principles calculations. We find that the formation energy for the configuration of the functional groups functionalized to the zigzag edge is ~0.2 eV per functional group lower than that to the armchair edge. The formation energy difference arises from a structural deformation on the armchair edge by the functionalization whereas there is no structural deformation on the zigzag edge. Selective functionalization on the zigzag edge takes place at a condition of the temper…
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…
The electronic and magnetic properties of varying width, oxygen-functionalized armchair graphene nanoribbons (AGNRs) are investigated using first-principles density functional theory (DFT). Our study shows that O-passivation results in a rich geometrical environment which in turn determines the electronic and magnetic properties of the AGNR. For planar systems a degenerate magnetic ground state, arising from emptying of O lone-pair electrons, is reported. DFT predicts ribbons with ferromagnetic coupling to be metallic whereas antiferromagnetically coupled ribbons present three band gap familie…
Using first-principles density-functional theory, we study the electronic structure of multilayer graphene nanoribbons as a function of the ribbon width and the external electric field, applied perpendicular to the ribbon layers. We consider two types of edges (armchair and zigzag), each with two edge alignments (referred to as alpha- and beta-alignments). We show that, as in monolayer and bilayer armchair nanoribbons, multilayer armchair nanoribbons exhibit three classes of energy gaps which decrease with increasing width. Nonmagnetic multilayer zigzag nanoribbons have band structures that ar…
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…
Armchair graphene nanoribbons (AGNRs) with sub-nanometer width are potential materials for fabrication of novel nanodevices thanks to their moderate direct band gaps. AGNRs are usually synthesized by polymerizing precursor molecules on substrate surface. However, it is time-consuming and not suitable for large-scale production. AGNRs can also be grown by transforming precursor molecules inside single-walled carbon nanotubes via furnace annealing, but the obtained AGNRs are normally twisted. In this work, microwave heating is applied for transforming precursor molecules into AGNRs. The fast hea…
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…
Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through chemisorption on the zigzag edge carbon atoms with a binding energy of ~1-5 eV and their adsorption on a perfect zigzag edge is preferred, in sharp contrast to physisorption on the armchair edge and elsewhere where they adsorb with a binding energy of ~0.07 eV. We suggest that our findings would be utilized for an approach to the separation of zigzag graphene nano…
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…
The advent of on-surface chemistry under vacuum has vastly increased our capabilities to synthesize carbon-nanomaterials with atomic precision. Among the types of target structures that have been synthesized by these means, graphene nanoribbons (GNRs) have probably attracted the most attention. In this context, the vast majority of GNRs have been synthesized from the same chemical reaction: Ullmann coupling followed by cyclodehydrogenation. Here, we provide a detailed study of the growth process of 5-atom-wide armchair GNRs starting from dibromoperylene. Combining scanning probe microscopy wit…
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…
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…
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…
Using ab initio calculations based on density-functional theory we have performed a theoretical investigation of substitutional boron and nitrogen impurities in silicon carbide (SiC) nanoribbons. We have considered hydrogen terminated SiC ribbons with zigzag and armchair edges. In both systems we verify that the boron and nitrogen atoms energetically prefer to be localized at the edges of the nanoribbons. However, while boron preferentially substitutes a silicon atom, nitrogen prefers to occupy a carbon site. In addition, our electronic-structure calculations indicate that (i) substitutional b…
With the help of our recently developed massively parallel DGDFT (Discontinuous Galerkin Density Functional Theory) methodology, we perform large-scale Kohn-Sham density functional theory calculations on phosphorene nanoribbons with armchair edges (ACPNRs) containing a few thousands to ten thousand atoms. The use of DGDFT allows us to systematically achieve conventional plane wave basis set type of accuracy, but with a much smaller number (about 15) of adaptive local basis (ALB) functions per atom for this system. The relatively small number degrees of freedom required to represent the Kohn-Sh…
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…
A first-principles investigation of the electronic properties of boron nitride nanoribbons (BNNRs) having either armchair or zigzag shaped edges passivated by hydrogen with widths up to 10 nm is presented. Band gaps of armchair BNNRs exhibit family-dependent oscillations as the width increases and, for ribbons wider than 3 nm, converge to a constant value that is 0.02 eV smaller than the bulk band gap of a boron nitride sheet owing to the existence of very weak edge states. The band gap of zigzag BNNRs monotonically decreases and converges to a gap that is 0.7 eV smaller than the bulk gap due …
Surface-Dependent Phonon Dynamics in 9-Armchair Graphene Nanoribbon Arrays
Swiss Federal Laboratories for Materials Science and Technology (Empa)（瑞士联邦材料科技研究所）；University of Basel（巴塞尔大学）；Swiss Nanoscience Institute, University of Basel（巴塞尔大学瑞士纳米科学研究所）；University of Zürich（苏黎世大学）
In this study, we investigate the electronic and magnetic properties of graphane nanoribbons. We find that zigzag and armchair graphane nanoribbons with H-passivated edges are nonmagnetic semiconductors. While bare armchair ribbons are also nonmagnetic, adjacent dangling bonds of bare zigzag ribbons have antiferromagnetic ordering at the same edge. Band gaps of the H-passivated zigzag and armchair nanoribbons exponentially depend on their width. Detailed analysis of adsorption of C, O, Si, Pt, Ti, V and Fe atoms on the graphane ribbon surface reveal that functionalization of graphane ribbons i…
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…
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…
