Although the unconventional $π$-magnetism at the zigzag edges of graphene holds promise for a wide array of applications, whether and to what degree it plays a role in their chemistry remains poorly understood. Here, we investigate the addition of a hydrogen atom $-$ the simplest yet the most experimentally relevant adsorbate $-$ to zigzag graphene nanoribbons (ZGNRs). We show that the $π$-magnetism governs the chemistry of ZGNRs, giving rise to a site-dependent reactivity of the carbon atoms and driving the hydrogenation process to the nanoribbon edges. Conversely, the chemisorbed hydrogen atom governs the $π$-magnetism of ZGNRs, acting as a spin-$\frac{1}{2}$ paramagnetic center in the otherwise antiferromagnetic ground state and spin-polarizing the charge carriers at the band extrema. Our findings establish a comprehensive picture of the peculiar interplay between chemistry and magnetism that emerges at the zigzag edges of graphene.
Using a tight binding model, we theoretically study the electronic properties of zigzag boron-carbon-nitride (BCN) nanoribbons where the outermost C atoms of zigzag graphene nanoribbons are replaced with B and N atoms. We show that the flat bands and edge states appear at the Fermi level when the number of B and N atoms are equal except the case of six times supercell. To investigate the origin of the edge states in BCN nanoribbons, we consider the semi-infinite graphene sheet with zigzag edge where outermost C atoms are replaced with B and N atoms. We analytically demonstrate the presence of …
We investigate electron and phonon transport through edge disordered zigzag graphene nanoribbons based on the same methodological tool of nonequilibrium Green functions. We show that edge disorder dramatically reduces phonon thermal transport while being only weakly detrimental to electronic conduction. The behavior of the electronic and phononic elastic mean free paths points to the possibility of realizing an electron-crystal coexisting with a phonon-glass. The calculated thermoelectric figure of merit (ZT) values qualify zigzag graphene nanoribbons as a very promising material for thermoele…
The Dirac electrons of graphene, an intrinsic zero gap semiconductor, uniquely carry spin and pseudospin that give rise to many fascinating electronic and transport properties. While isolated zigzag graphene nanoribbons are antiferromagnetic semiconductors, we show by means of first-principles and tight-binding calculations that zigzag graphene nanoribbons supported on graphene are half-metallic as a result of spin- and pseudospin-symmetry breaking. In particular, half-metallic Dirac cones are formed at K (K') near the Fermi level. The present results demonstrate that the unique combination of…
We study electronic properties of graphene derivatives which have closed edges. They are finite-length graphene nanoribbons and graphene nanodisks. No metallic states are found in finite-length zigzag nanoribbons though all infinite-length zigzag nanoribbons are metallic. We also study hexagonal, parallelogrammic and trigonal nanodisks with zigzag or armchair edges. No metallic states are found in these nanodisks either except trigonal zigzag nanodisks. It is interesting that we can design the degeneracy of the metallic states arbitrarily in trigonal zigzag nanodisks by changing the size.
We report on the possibility for a spin valve effect driven by edge defect engineering of zigzag graphene nanoribbons. Based on a mean-field spin unrestricted Hubbard model, electronic band structures and conductance profiles are derived, using a self-consistent scheme to include gate-induced charge density. The use of an external gate is found to trigger a semiconductor-metal transition in clean zigzag graphene nanoribbons, whereas it yields a closure of the spin-split bandgap in the presence of Klein edge defects. These features could be exploited to make novel charge and spin based switches…
We performed electronic structure calculations based on the first-principles many-body theory approach in order to study quasiparticle band gaps, and optical absorption spectra of hydrogen-passivated zigzag SiC nanoribbons. Self-energy corrections are included using the GW approximation, and excitonic effects are included using the Bethe-Salpeter equation. We have systematically studied nanoribbons that have widths between 0.6 $\text{nm}$ and 2.2 $\text{nm}$. Quasiparticle corrections widened the Kohn-Sham band gaps because of enhanced interaction effects, caused by reduced dimensionality. Zig…
Using a continuum Dirac theory, we study the density and spin response of zigzag edge terminated graphene ribbons subjected to edge potentials and Zeeman fields. Our analytical calculations of the density and spin responses of the closed system (fixed particle number) to the static edge fields, show a highly nonlinear Weber-Fechner type behavior where the response depends logarithmically on the edge potential. The dependence of the response on the size of the system (e.g. width of a nanoribbon) is also uncovered. Zigzag edge graphene nanoribbons, therefore, provide a realization of response of…
It is known that there is a wide class of quasi-two-dimensional graphenelike nanomaterials which in many respects can outperform graphene. So, here in addition to graphene, the attention is directed to stanene (buckled honeycomb structure) and phosphorene (puckered honeycomb structure). It is shown that, depending on the doping, these materials can have magnetically ordered edges. Computed diagrams of magnetic phases illustrate that, on the one hand, n-type doped narrow zigzag nanoribbons of graphene and stanene have antiferromagnetically aligned magnetic moments between the edges. On the othe…
Molybdenum disulfide nanoribbons with zigzag edges show ferromagnetic and metallic properties based on previous \emph{ab-initio} calculations. The investigation of the role of disorder on the magnetic properties is, however, still lacking due to the computational costs of these methods. In this work we fill this gap by studying the magnetic and electronic properties of several nanometer long MoS$_2$ zigzag nanoribbons using tight-binding and Hubbard Hamiltonians. Our results reveal that proper tight-binding parameters for the edge atoms are crucial to obtain quantitatively the metallic states …
Electronic properties of zigzag boron-carbon-nitride (BCN) nanoribbons, where the outermost C atoms on the edges of graphene nanoribbons are replaced by B or N atoms, are theoretically studied using the first-principles calculations. We show that BCN nanoribbons are metallic, since several bands cross the Fermi level. For BCN nanoribbons in a rich H$_2$ environment, the so-called nearly free electron state appears just above the Fermi level because of the intrinsic giant Stark effect due to the internal electric field of a transverse dipole moment. The position of the nearly free electron stat…
The influence of periodic edge vacancies and antidot arrays on the thermoelectric properties of zigzag graphene nanoribbons is investigated. Using the Green's function method, the tight-binding approximation for the electron Hamiltonian and the 4th nearest neighbor approximation for the phonon dynamical matrix, we calculate the Seebeck coefficient and the thermoelectric figure of merit. It is found that, at a certain periodic arrangement of vacancies on both edges of zigzag nanoribbon, a finite band gap opens and almost twofold degenerate energy levels appear. As a result, a marked increase in…
We unveil the nature of the structural disorder in bottom-up zigzag graphene nanoribbons along with its effect on the magnetism and electronic transport on the basis of scanning probe microscopies and first-principles calculations. We find that edge-missing m-xylene units emerging during the cyclodehydrogenation step of the on-surface synthesis are the most common point defects. These "bite'' defects act as spin-1 paramagnetic centers, severely disrupt the conductance spectrum around the band extrema, and give rise to spin-polarized charge transport. We further show that the electronic conduct…
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…
Electric and thermoelectric properties of silicene nanoribbons doped with Al and P impurity atoms are investigated theoretically for both antiparallel and parallel orientations of the edge magnetic moments. In the former case, appropriately arranged impurities can lead to a net magnetic moment and thus also to spin thermoelectric effects. In the latter case, in turn, spin thermoelectric effects also occur in the absence of impurities. Numerical results based on ab-initio calculations show that the spin thermopower can be considerably enhanced by the impurities.
We study in this paper the edge polarizations and their consequences for a biased Bernal stacked bilayer graphene nanoribbon with zigzag termination. The magnetic states are classified according to the interlayer and intralayer couplings between the edge polarizations, and the magnetic phase diagram of doping versus bias voltage is given. Coplanar magnetic phase is found and the variation of its magnetic structure with the bias voltage is investigated. For all the magnetic states, we also discuss the possibility of the half-metallicity, and for a ribbon with perfect zigzag edges we predict sev…
One of severe limits of graphene nanoribbons (GNRs) in future applications is that zigzag GNRs (ZGNRs) are gapless, so cannot be used in field effect transistors (FETs). In this paper, using tight-binding approach and first principles method, we derived and proved a general edge (boundary) condition for the opening of a significant bandgap in ZGNRs with defective edge structures. The proposed semiconducting GNRs have some interesting properties including the one that they can be embedded and integrated in a large piece of graphene without the need of completely cutting them out. We also demons…
We have performed density functional calculations as well as employed a tight-binding theory, to study the effect of passivation of zigzag graphene nanoribbons (ZGNR) by Hydrogen. We show that each edge C atom bonded with 2 H atoms open up a gap and destroys magnetism for small widths of the nanoribbon. However, a re-entrant magnetism accompanied by a metallic electronic structure is observed from 8 rows and thicker nanoribbons. The electronic structure and magnetic state are quite complex for this type of termination, with sp$^3$ bonded edge atoms being non-magnetic, whereas the nearest neigh…
We investigated the reduction of the spin stiffness and the appearance of the spiral spin density waves when the electric field is applied on the zigzag graphene nanoribbons for the ferromagnetic and antiferromagnetic edge states. For that purpose, we exploited the generalized Bloch theorem combined with a constraint method to keep the direction of the magnetic moment of the carbon atom at the edges. We found that the ground state of ferromagnetic configuration is unstable and leads to the spiral ground state while the ground state of the antiferromagnetic configuration is robust. We also show…
We investigated the dependence of N$\acute{\textrm{e}}$el temperature as a critical temperature on the electric field and hole-electron doping in the antiferromagnetically ordered zigzag graphene nanoribbon. The temperature was calculated by averaging the magnon energy in the Brillouin zone within the mean-field approximation. We employed the generalized Bloch theorem instead of the supercell approach to reduce the computational cost significantly to obtain the magnon spectrum. We showed that the N$\acute{\textrm{e}}$el temperature reduces when increasing both the electric field and the hole-e…
The edge reconstruction of zigzag graphene nanoribbons to a stable line of alternatively fused seven and five membered rings with hydrogen passivation has been studied within density functional theory with both localized and extended basis approximations. Reconstruction of both edges results in a nonmagnetic metallic ground state, whereas the one edge reconstruction stabilizes the system in a ferromagnetic metallic ground state. The reconstructed edge suppresses the local spin density of atoms and contributes finite density of states at Fermi energy. Our study paves a new way to fabricate the …
The spin dependent charge transport in zigzag graphene nanoribbons (ZGNRs) has been investigated by the nonequilibrium Green's function method combined with the density functional theory at the local spin density approximation. The current versus voltage curve shows distinguished behaviors for symmetric and asymmetric ZGNRs and the doping on the ZGNR edges can manipulate the spin transport. In special cases that a Be atom is substitutionally doped on one edge of the symmetric ZGNRs, one spin current shows negative differential resistance while the other increases monotonically with the bias. T…
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…
Quantum confinement and interference often generate exotic properties in nanostructures. One recent highlight is the experimental indication of a magnetic phase transition in zigzag-edged graphene nanoribbons at the critical ribbon width of about 7 nm [G. Z. Magda et al., Nature \textbf{514}, 608 (2014)]. Here we show theoretically that with further increase in the ribbon width, the magnetic correlation of the two edges can exhibit an intriguing oscillatory behavior between antiferromagnetic and ferromagnetic, driven by acquiring the positive coherence between the two edges to lower the free e…
We investigate the transport properties of pristine zigzag-edged borophene nanoribbons (ZBNRs) of different widths, using the fist-principles calculations. We choose ZBNRs with widths of 5 and 6 as odd and even widths. The differences of the quantum transport properties are found, where even-N BNRs and odd-N BNRs have different current-voltage relationships. Moreover, the negative differential resistance (NDR) can be observed within certain bias range in 5-ZBNR, while 6-ZBNR behaves as metal whose current rises with the increase of the voltage. The spin filter effect of 36% can be revealed whe…
Transport of the edge-state electrons along zigzag phosphorene nanoribbons in presence of two impurities/vacancies is analytically investigated. Considering the places of the defects, a number of different situations are examined. When both defects are placed on the edge zigzag chain, as is expected, with changing the energy of the traveling electrons the electrical conductance exhibits a resonance behavior. In this case, for two vacancies the observed resonant peaks become extremely sharp. An amazing behavior is seen when the second vacancy is located along an armchair chain while the first i…
Very recently, it was demonstrated explicitly that a zigzag graphene nanoribbon (GNR) exhibits a crossover of conductance from G0 to G0/2 with increasing the length (G0 = 2e2/h is the quantum of conductance) even at room-temperature [Baringhaus, et al. Nature 506, 349 (2014)]. Such a result is puzzling as none of previous theories seem to match the experimental observations. Here, we propose a model to explain the crossover from double-channel to single-channel ballistic transport in zigzag GNR. The sp3 distortion of carbon atoms at the GNR edges induces a large spin-orbit coupling on the edge…
Thermoelectric properties of graphene nanoribbons with periodic edge vacancies and antidot lattice are investigated. The electron-phonon interaction is taken into account in the framework of the Hubbard-Holstein model with the use of the Lang-Firsov unitary transformation scheme. The electron transmission function, the thermopower and the thermoelectric figure of merit are calculated. We have found that the electron-phonon interaction causes a decrease in the peak values of the thermoelectric figure of merit and the shift of the peak positions closer to the center of the bandgap. The effects a…
An antiferromagnetic insulating state has been found in the zigzag phosphorene nanoribbons (ZPNRs) from a comprehensive density functional theory calculations. Comparing with other one-dimensional systems, the magnetism in ZPNRs display several surprising characteristics: (i) the magnetic moments are antiparallel arranged at each zigzag edge; (ii) the magnetism is quite stable in energy (about 29 meV/magnetic-ion) and the band gap is big (about 0.7 eV); (iii) a moderate compressive strain will induce a magnetic to nonmagnetic as well as semiconductor to metal transition. All of these phenomena…
We investigate the spin-dependent electric and thermoelectric properties of ferromagnetic zigzag-graphyne nanoribbons (ZGNRs) using the density-functional theory combined with the non-equilibrium Green's function method. A giant magnetoresistance is obtained in the pristine even-width ZGNRs and can be as high as 10e6 %. However, for the doped systems, a large magnetoresistance behavior may appear in the odd-width ZGNRs rather than the even-width ones. This suggests that the magnetoresistance can be manipulated in a wide range by the dopants on edges of ZGNRs. Another interesting phenomenon is …
We analyze electronic and phononic quantum transport through zigzag or chiral graphene nanoribbons (GNRs) perforated with an array of nanopores. Since local charge current profiles in these GNRs are peaked around their edges, drilling nanopores in their interior does not affect such edge charge currents while drastically reducing heat current carried by phonons in sufficiently long wires. The combination of these two effects can yield highly efficient thermoelectric devices with maximum $ZT \simeq 11$ at liquid nitrogen temperature and $ZT \simeq 4$ at room temperature achieved in $\sim 1$ $μ$…
Graphene on a substrate will suffer an inversion-symmetry-breaking (ISB) lattice potential. Taking electron-electron interaction into account, we study in this paper the possibility of half-metallicity and noncollinear (NC) magnetic phase for graphene zigzag nanoribbons without inversion symmetry. At half-filling it is found that half-metallic(HM) state can be achieved at an intermediate value of the ISB potential due to its competition with the electron-electron interaction. Away from half-filling, the phase diagrams of doping versus ISB potential for different ribbon width are given, where t…
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…
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 …
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…
The electronic structure and conductance of substitutionally edge-doped zigzag silicene nanoribbons (ZSiNRs) are investigated using the nonequilibrium Green's function method combined with the density functional theory. Two-probe systems of ZSiNRs in both ferromagnetic and antiferromagnetic states are considered. Doping effects of elements from groups III and V, in a parallel or antiparallel magnetic configuration of the two electrodes, are discussed. Switching on and off the external magnetic field, we may convert the metallic ferromagnetic ZSiNRs into insulating antiferromagnetic ZSiNRs. In …
The field screening effect on the electronic and field-emission properties of zigzag graphene nanoribbons (ZGNRs) has been studied using first-principles calculations. We have systematically investigated the effect of inter-ribbon distance and ribbon width on the work function, field enhancement factor, band gap and edge magnetism of zigzag graphene nanoribbons (ZGNRs). It is found that the work function of ZGNRs increases rapidly as the inter-ribbon distance Dx increases, which is caused by the positive dipole at the edge of the ribbon. For a given Dx, the work function of ZGNRs decreases as …
The effects of lattice distortion and chemical disorder on charge transport properties of two-terminal zigzag phosphorene nanoribbons (zPNRs), which shows resonant tunneling behavior under an electrical applied bias, are studied. Our comprehensive study is based on an {\it ab~initio} quantum transport calculations on the basis of the Landauer theory. We use nitrogen and silicon substitutional dopant atoms, and employ different physical quantities such as $I-V$ curve, voltage drop behavior, transmission spectrum, transmission pathway, and atomic current, to explore the transport mechanism of zP…
We investigated the emergence of spin spiral ground state induced by the electric field in the bilayer zigzag graphene nanoribbons for the ferromagnetic edge states. To do that, we employed the generalized Bloch theorem to create flat spiral alignments for all the magnetic moments of carbon atoms at the edges within a constraint scheme approach. While the small ribbon width can preserve the ferromagnetic ground state, the large one shows the spiral ground state starting from a certain value of the electric field. We also pointed out that the spiral ground state is caused by the reduction of sp…
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…
We theoretically investigate the thermoelectric properties of zigzag graphene nanoribbons in the presence of extended line defects, substrate impurities and edge roughness along the nanoribbon's length. A nearest-neighbor tight-binding model for the electronic structure and a fourth nearest- neighbor force constant model for the phonon bandstructure are used. For transport we employ quantum mechanical non-equilibrium Green's function simulations. Starting from the pristine zigzag nanoribbon structure that exhibits very poor thermoelectric performance, we demonstrate how after a series of engin…
We study the crystal reconstruction in the presence of monovacancies (MVs), divacancies (DVs) and linear vacancies (LVs) in a zigzag silicene nanoribbon (ZSiNR) with transversal symmetry. Their influence on the electric and thermoelectric properties is assessed by the density functional theory combined with the nonequilibrium Green's functions. In particular, we focus on the spin resolved conductance, magnetoresistance and current-voltage curves. A 5-atom-ring is formed in MVs, a 5-8-5 ring structure in DVs, and a 8-4-8-4 ring structure in LVs. The linear conductance becomes strongly spin depe…
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…
Stacking two-dimensional layered materials such as graphene and transitional metal dichalcogenides with nonzero interlayer twist angles has recently become attractive because of the emergence of novel physical properties. Stacking of one-dimensional nanomaterials offers the lateral stacking offset as an additional parameter for modulating the resulting material properties. Here, we report that the edge states of twisted bilayer zigzag graphene nanoribbons (TBZGNRs) can be tuned with both the twist angle and the stacking offset. Strong edge state variations in the stacking region are first reve…
We theoretically investigate the thermoelectric properties of zigzag bilayer phosphorene nanoribbons (ZBPNR). We first, draw an analogy between the extended Su-Schrieffer-Heeger (SSH) ladder and ZBPNR edge states and obtain their corresponding band structure and wave functions analytically. Then, by applying the energy filtering method, we show that the electric power and thermoelectric efficiency of the ZBPNRs can be improved remarkably in the presence of mid-gap edge states. We also argue how to engineer the edge modes to further optimize thermoelectric power and efficiency of the system by …
Electronic structures of SiC nanoribbons have been studied by spin-polarized density functional calculations. The armchair nanoribbons are nonmagnetic semiconductor, while the zigzag nanoribbons are magnetic metal. The spin polarization in zigzag SiC nanoribbons is originated from the unpaired electrons localized on the ribbon edges. Interestingly, the zigzag nanoribbons narrower than $\sim$4 nm present half-metallic behavior. Without the aid of external field or chemical modification, the metal-free half-metallicity predicted for narrow SiC zigzag nanoribbons opens a facile way for nanomateri…
Based on systematic first-principles density-functional theory (DFT) simulations, we predict that the zigzag GaN nanoribbons (ZGaNNR) can be used both as highly efficient CO detectors as well as spin filters. Our calculations performed both on infinitely long nanoribbons, and also on finite strands, suggest that: (a) CO binds strongly at the edges of ZGaNNRs, and (b) that several of the resultant configurations exhibit half-metallic behavior. We considered various edge-passivation sites and found that all the resultant structures are thermodynamically stable. The metallic, half-metallic, and s…
Phosphorene is an anisotropic puckered two-dimensional ($2$D) hexagonal lattice of phosphorus atoms. The edge modes in a zigzag phosphorene nanoribbon (ZPNR) are quasi-flat in nature and fully isolated from the bulk states, which are unique in comparison to the other hexagonal lattices like graphene, silicene etc. We theoretically investigate the Ruderman-Kittel-Kasuya-Yosida (RKKY) exchange interaction between two magnetic impurities placed on the nanoribbon, and extract the signatures of the flat edge states via the behavior of it. Due to the complete separation of the edge states from the b…
The magnetoelectronic properties of quasi-one-dimensional zigzag graphene nanoribbons are investigated by using the Peierls tight-binding model. Quasi-Landau levels (QLLs), dispersionless Landau subbands within a certain region of k-space, are resulted from the competition between magnetic and quantum confinement effects. In bilayer system, the interlayer interactions lead to two groups of QLLs, one occurring at the Fermi level and the other one occurring at higher energies. Transverse electric fields are able to distort energy spectrum, tilt two groups of QLLs and cause semiconductor-metal tr…
In this work, the strain modulation of electronic structure and magnetic interaction in monolayer nanoribbons of B$_2$S, a recently realized monolayer system, is investigated. In the first part of our study, we focus on how the electronic structure of monolayer nanoribbons of B$_2$S is modified under uniaxial strains, then employing a tight-binding framework together with the conventional theory of elasticity, we discuss how strain-induced local deformations can be used as a means to affect Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction in zigzag nanoribbons of B$_2$S. We show that breaking …
Spin-ordered electronic states in hydrogen-terminated zigzag nanographene give rise to magnetic quantum phenomena that have sparked renewed interest in carbon-based spintronics. Zigzag graphene nanoribbons (ZGNRs), quasi one-dimensional semiconducting strips of graphene featuring two parallel zigzag edges along the main axis of the ribbon, are predicted to host intrinsic electronic edge states that are ferromagnetically ordered along the edges of the ribbon and antiferromagnetically coupled across its width. Despite recent advances in the bottom-up synthesis of atomically-precise ZGNRs, their …
We investigate how parameters of the model of semi-infinite graphene based on a graphene nanoribbon under periodic boundary conditions affect the accuracy of ab initio calculations of reactions at graphene edges by the example of the first stage of reconstruction of zigzag graphene edges, formation of a pentagon-heptagon pair. It is shown that to converge properly the results, the nanoribbon should consist of at least 6 zigzag rows and periodic images of the pair along the nanoribbon axis should be separated by at least 6 hexagons. The converged reaction energy and activation barrier for forma…
In contrast to the well recognized transverse-electric-field-induced half-metallicity in zigzag graphene nanoribbons, here we demonstrate by first-principles calculations that zigzag graphene nanoribbons sandwiched between hexagonal boron nitride nanoribbons or sheets can be tuned into half-metal simply by a bias voltage or a moderate compressive strain. The half-metallicity is attributed to an enhanced coupling effect of spontaneous polarization and asymmetrical exchange correlation along the ribbon width. The findings should open a viable route for efficient spin-resolved band engineering in…
Breaking Bipartite and Time Reversal Symmetries by Fusing Porphine Unit in-between two Zigzag-edge Graphene Nanoribbons
Sardar Vallabhbhai National Institute of Technology (SVNIT)（萨达尔·瓦拉巴伊国家理工学院）；Indian Institute of Science Education and Research (IISER) Tirupati（印度科学教育研究学院蒂鲁帕蒂分校）
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 explore the electronic properties of finite-length graphene nanoribbons as well as graphene nanodisks with various sizes and shapes in quest of metallic ones. For this purpose it is sufficient to search zero-energy states. We find that there exist no zero-energy states in finite-length zigzag nanoribbons though all infinite-length zigzag nanoribbons have zero-energy states. The occurrence of zero-energy states is surprisingly rare. Among typical nanodisks, only trigonal zigzag nanodisks have degenerate zero-energy states and show metallic ferromagnetism, where the degeneracy can be controll…
Motivated by recent experiments of successfully carving out stable carbon atomic chains from graphene, we investigate a device structure of a carbon chain connecting two zigzag graphene nanoribbons with highly tunable spin-dependent transport properties. Our calculation based on the non-equilibrium Green's function approach combined with the density functional theory shows that the transport behavior is sensitive to the spin configuration of the leads and the bridge position in the gap. A bridge in the middle gives an overall good coupling except for around the Fermi energy where the leads wit…
We theoretically study the electronic properties of BC2N nanoribbons with zigzag edges using a tight binding model. We show that the zigzag BC2N nanoribbons have the flat bands and edge states when atoms are arranged as B-C-N-C along the zigzag lines. The length of the flat bands in the wavevector space depends on the atomic arrangement. This property can be explained by the deviation of the linear dispersion of the BC2N sheet from K point of the honeycomb lattice. The charge distributions in the edge states depend on the atomic arrangement. We also show that the charge distribution of the edg…
