We have developed an efficient order-N real-space Kubo approach for the calculation of the phonon conductivity which outperforms state-of-the-art alternative implementations based on the Green's function formalism. The method treats efficiently the time-dependent propagation of phonon wave packets in real space, and this dynamics is related to the calculation of the thermal conductance. Without loss of generality, we validate the accuracy of the method by comparing the calculated phonon mean free paths in disordered carbon nanotubes (isotope impurities) with other approaches, and further illustrate its upscalability by exploring the thermal conductance features in large width edge-disordered graphene nanoribbons (up to ~20 nm), which is out of the reach of more conventional techniques. We show that edge-disorder is the most important scattering mechanism for phonons in graphene nanoribbons with realistic sizes and thermal conductance can be reduced by a factor of ~10.
In both research and textbook literature one often finds two ``different'' Kubo formulas for the zero-temperature conductance of a non-interacting Fermi system. They contain a trace of the product of velocity operators and single-particle (retarded and advanced) Green operators: $\text{Tr} (\hat{v}_x \hat{G}^r \hat{v}_x \hat{G}^a)$ or $\text{Tr} (\hat{v}_x \text{Im} \hat{G} \hat{v}_x \text{Im} \hat{G})$. The study investigates the relationship between these expressions, as well as the requirements of current conservation, through exact evaluation of such quantum-mechanical traces for a nanosca…
Charge and thermal conductivities are the most important parameters of carbon nanomaterials as candidates for future electronics. In this paper we address the effects of Anderson type disorder in long semiconductor carbon nanotubes (CNTs) to electron charge conductivity and lattice thermal conductivity using the atomistic Green function approach. The electron and phonon transmissions are analyzed as a function of the length of the disordered nanostructures. The thermal conductance as a function of temperature is calculated for different lengths. Analysis of the transmission probabilities as a …
We analyze the effects of sp^2/sp^3 bond-aspect ratio on the transport properties of amorphous carbon quasi-1D structures where structural disorder varies in a very non-linear manner with the effective bandgap. Using a tight-binding approach the calculated electron transmission showed a high probability over a wide region around the Fermi-level for sp^2-rich carbon and also distinct peaks close to the band edges for sp^3-rich carbon structures. This model shows a sharp rise of the structure resistance with the increase of sp^3C % followed by saturation in the wide bandgap regime for carbon sup…
Recent conductance measurements on multi-wall carbon nanotubes (CNTs) reveal an effective behavior similar to disordered single-wall CNTs. This is due to the fact that electric current flows essentially through the outermost shell and is strongly influenced by inhomogeneous electrostatic potential coming from the inner tubes. Here, we present theoretical studies of spin-dependent transport through disorder-free double-wall CNTs as well as single-wall CNTs with Anderson-type disorder. The CNTs are end-contacted to ferromagnetic electrodes modelled as fcc (111) surfaces. Our results shed additio…
The study explores perpendicular transport through macroscopically inhomogeneous three-dimensional disordered conductors using mesoscopic methods (real-space Green function technique in a two-probe measuring geometry). The nanoscale samples (containing $\sim1000$ atoms) are modeled by a tight-binding Hamiltonian on a simple cubic lattice where disorder is introduced in the on-site potential energy. I compute the transport properties of: disordered metallic junctions formed by concatenating two homogenous samples with different kinds of microscopic disorder, a single strongly disordered interfa…
We investigate a disordered single-walled carbon nanotube (SWCNT) in an effective medium super cell approximation (EMSCA). First type of disorder that we consider is the presence of vacancies. Our results show that the vacancies induce some bound states on their neighbor host sites, leading to the creation of a band around the Fermi energy in the SWCNT average density of states.Second type of disorder considered is a substitutional $B_{cb}N_{cn}C_{1-cb-cn}$ alloy due to it's applications in hetrojunctions. We found that for a fixed boron (nitrogen) concentration, by increasing the nitrogen (bo…
Transport properties of disordered carbon nanotubes are investigated with including long range Coulomb interactions. The resistivity and optical conductivity are calculated by using the memory functional method. In addition, the effect of localization is taken into account by use of the renormalization group analysis and it is shown that the backward scattering of the intra-valley and that of the inter-valley cannot coexist in the localized regime.
A multi-frequency electron spin resonance (ESR) study provides evidence for the occurrence of low temperature ferromagnetic/spin-glass behavior in aligned arrays of sub-nanometer single walled carbon nanotubes confined in zeolite nano-channels, owing to sp2-type non-bonding carbon associated localized states with density of ~3 x 1019 /g. Features related to the much anticipated conduction ESR are not detected. In the paramagnetic phase, the ESR linewidth is found to be weakly dependent on microwave frequency.
We report on a numerical study of quantum transport in disordered two dimensional graphene and graphene nanoribbons. By using the Kubo and the Landauer approaches, transport length scales in the diffusive (mean free path, charge mobilities) and localized regimes (localization lengths) are computed, assuming a short range disorder (Anderson-type). In agreement with localization scaling theory, the electronic systems are found to undergo a conventional Anderson localization in the zero temperature limit. Localization lengths in weakly disordered ribbons are found to differ by two orders of magni…
Resonant manipulation of carbon nanotube valley-spin qubits by an electric field is investigated theoretically. We develop a new analysis of electrically driven spin resonance exploiting fixed physical characteristics of the nanotube: a bend and inhomogeneous disorder. The spectrum is simulated for an electron valley-spin qubit coupled to a hole valley-spin qubit and an impurity electron spin, and features that coincide with a recent measurement are identified. We show that the same mechanism allows resonant control of the full four-dimensional spin-valley space.
Motivated by the observation of ferromagnetism in carbon foams, a massive search for (meta)stable disorder structures of elemental carbon is performed by a generate and test approach. We use the Density Functional based program SIESTA to optimize the structures and calculate the electronic spectra and spin densities. About 1% of the 24000 optimized structures presents magnetic moments, a necessary but not sufficient condition for intrinsic magnetic order. We analyze the results using elements of graph theory. Although the relation between structure and the occurrence of magnetic moments is not…
The heat flux autocorrelation functions of carbon nanotubes (CNTs) with different radius and lengths is calculated using equilibrium molecular dynamics. The thermal conductance of CNTs is also calculated using the Green-Kubo relation from the linear response theory. By pointing out the ambiguity in the cross section definition of single wall CNTs, we use the thermal conductance instead of conductivity in calculations and discussions. We find that the thermal conductance of CNTs diverges with the CNT length. After the analysis of vibrational density of states, it can be concluded that more low …
We report an order-N approach to compute the Kubo Hall conductivity for disorderd two-dimensional systems reaching tens of millions of orbitals, and realistic values of the applied external magnetic fields (as low as a few Tesla). A time-evolution scheme is employed to evaluate the Hall conductivity $σ_{xy}$ using a wavepacket propagation method and a continued fraction expansion for the computation of diagonal and off-diagonal matrix elements of the Green functions. The validity of the method is demonstrated by comparison of results with brute-force diagonalization of the Kubo formula, using …
We report electrical transport measurements on individual disordered carbon nanotubes, grown catalytically in a nanoporous anodic aluminum oxide template. In both as-grown and annealed types of nanotubes, the low-field conductance shows as exp[-(T_{0}/T)^{1/2}] dependence on temperature T, suggesting that hopping conduction is the dominant transport mechanism, albeit with different disorder-related coefficients T_{0}. The field dependence of low-temperature conductance behaves an exp[-(xi_{0}/xi)^{1/2}] with high electric field xi at sufficiently low T. Finally, both annealed and unannealed na…
We describe an efficient numerical approach to calculate the longitudinal and transverse Kubo conductivities of large systems using Bastin's formulation. We expand the Green's functions in terms of Chebyshev polynomials and compute the conductivity tensor for any temperature and chemical potential in a single step. To illustrate the power and generality of the approach, we calculate the conductivity tensor for the quantum Hall effect in disordered graphene and analyze the effect of the disorder in a Chern insulator in Haldane's model on a honeycomb lattice.
Charge carrier transport in single-layer graphene with one-dimensional charged defects is studied theoretically. Extended charged defects, considered an important factor for mobility degradation in chemically-vapor-deposited graphene, are described by a self-consistent Thomas-Fermi potential. A numerical study of electronic transport is performed by means of a time-dependent real-space Kubo approach in honeycomb lattices containing millions of carbon atoms, capturing the linear response of realistic size systems in the highly disordered regime. Our numerical calculations are complemented with …
We investigate the electric and thermal transport properties in a disordered Weyl ferromagnet on an equal footing by using the Keldysh formalism in curved spacetime. In particular, we calculate the anomalous thermal Hall conductivity, which consists of the Kubo formula and the heat magnetization, without relying on the Wiedemann-Franz law. We take nonmagnetic impurities into account within the self-consistent $T$-matrix approximation and reproduce the Wiedemann-Franz law for the extrinsic Fermi-surface and intrinsic Fermi-sea terms, respectively. This is the first step towards a unified theory…
We report our recent numerical study on the effects of dephasing on a perfectly conducting channel (PCC), its presence believed to be dominant in the transport characteristics of a zigzag graphene nanoribbons (GNR) and of a metallic carbon nanotubes (CNT). Our data confirms an earlier prediction that a PCC in GNR exhibits a peculiar robustness against dephasing, in contrast to that of the CNT. By studying the behavior of the conductance as a function of the system's length we show that dephasing destroys the PCC in CNT, whereas it stabilizes the PCC in GNR. Such opposing responses of the PCC a…
We numerically simulate the low-energy properties of interacting electrons in a random potential using the Hartree-Fock based exact diagonalization method. In particular, we investigate how the transport properties are influenced by the combined effects of disorder and correlations in the presence of the electron spin. To this end we calculate the participation number of many-particle states in Fock space, the return probability of single-particle excitations, and the Kubo-Greenwood conductance. It turns out that in the strongly localized regime interactions increase the conductance whereas fo…
We have theoretically investigated the thermoelectric properties of impurity-doped one-dimensional semiconductors, focusing on nitrogen-substituted (N-substituted) carbon nanotubes (CNTs), using the Kubo formula combined with a self-consistent $t$-matrix approximation. N-substituted CNTs exhibit extremely high thermoelectric power factor ($PF$) values originating from a characteristic of one-dimensional materials where decrease in the carrier density increase both the electrical conductivity and the Seebeck coefficient in the low-N regime. The chemical potential dependence of the $PF$ values o…
We report anomalous quantum transport features in bilayer graphene in presence of a random distribution of structural vacancies. By using an efficient real-space Kubo-Greenwood transport methodology, the impact of a varying density of dimer versus non-dimer vacancies is investigated in very large scale disordered models. While non-dimer vacancies are shown to induce localization regimes, dimer vacancies result in an unexpected ballistic regime whose energy window surprisingly enlarges with increasing impurity density. Such counterintuitive phenomenon is explained by the formation of an effecti…
Multi-principal element materials (MPEMs) have been attracting a rapidly growing interest due to their exceptional performance under extreme conditions, from cryogenic conditions to extreme-high temperatures and pressures. Despite the simple conceptual premise behind their formation, computational high-throughput first-principles design of such materials is extremely challenging due to the large number of realizations required for sufficient statistical sampling of their design space. Furthermore, MPEMs are also known to develop short-ranged orderings (SROs) which can play a significant role i…
The calculation of the conductance of disordered rings requires a theory that goes beyond the Kubo-Drude formulation. Assuming "mesoscopic" circumstances the analysis of the electro-driven transitions show similarities with a percolation problem in energy space. We argue that the texture and the sparsity of the perturbation matrix dictate the value of the conductance, and study its dependence on the disorder strength, ranging from the ballistic to the Anderson localization regime. An improved sparse random matrix model is introduced to captures the essential ingredients of the problem, and lea…
Two-dimensional graphene, carbon nanotubes and graphene nanoribbons represent a novel class of low dimensional materials that could serve as building blocks for future carbon-based nanoelectronics. Although these systems share a similar underlying electronic structure, whose exact details depend on confinement effects, crucial differences emerge when disorder comes into play. In this short review, we consider the transport properties of these materials, with particular emphasis to the case of graphene nanoribbons. After summarizing the electronic and transport properties of defect-free systems…
The role of defect-induced zero-energy modes on charge transport in graphene is investigated using Kubo and Landauer transport calculations. By tuning the density of random distributions of monovacancies either equally populating the two sublattices or exclusively located on a single sublattice, all conduction regimes are covered from direct tunneling through evanescent modes to mesoscopic transport in bulk disordered graphene. Depending on the transport measurement geometry, defect density, and broken sublattice-symmetry, the Dirac point conductivity is either exceptionally robust against dis…
We study heat dissipation from a (10,10) CNT to a SiO2 substrate using equilibrium and non-equilibrium classical molecular dynamics. The CNT-substrate thermal boundary conductance (TBC) is computed both from the relaxation time of the CNT-substrate temperature difference, and from the time autocorrelation function of the interfacial heat flux at equilibrium (Green-Kubo relation). The power spectrum of interfacial heat flux fluctuation and the time evolution of the internal CNT energy distribution suggest that: 1) thermal coupling is dominated by long wavelength phonons between 0-10 THz, 2) hig…
Random networks of carbon nanotubes and metallic nanowires have shown to be very useful in the production of transparent, conducting films. The electronic transport on the film depends considerably on the network properties, and on the inter-wire coupling. Here we present a simple, computationally efficient method for the calculation of conductance on random nanostructured networks. The method is implemented on metallic nanowire networks, which are described within a single-orbital tight binding Hamiltonian, and the conductance is calculated with the Kubo formula. We show how the network condu…
Perturbations of the two dimensional carbon lattice of graphene, such as grain boundaries, have significant influence on the charge transport and mechanical properties of this material. Scanning tunneling microscopy measurements presented here show that localized states near the Dirac point dominate the local density of states of grain boundaries in graphene grown by chemical vapor deposition. Such low energy states are not reproduced by theoretical models which treat the grain boundaries as periodic dislocation-cores composed of pentagonal-heptagonal carbon rings. Using ab initio calculations…
An efficient order$-N$ real-space Kubo approach is developed for the calculation of the thermal conductivity of complex disordered materials. The method, which is based on the Chebyshev polynomial expansion of the time evolution operator and the Lanczos tridiagonalization scheme, efficiently treats the propagation of phonon wave-packets in real-space and the phonon diffusion coefficients. The mean free paths and the thermal conductance can be determined from the diffusion coefficients. These quantities can be extracted simultaneously for all frequencies, which is another advantage in compariso…
Graphene clusters consisting of 24 to 150 carbon atoms and hydrogen termination at the zigzag boundary edges have been studied, as well as clusters disordered by vacancy(s). Density Function Theory and Gaussian03 software were used to calculate graphene relative stability, desorption energy, band gap, density of states, surface shape, dipole momentum and electrical polarization of all clusters by applying the hybrid exchange-correlation functional Beke-Lee-Yang-Parr. Furthermore, infrared frequencies were calculated for two of them. Different basis sets, 6-31g**, 6-31g* and 6-31g, depending on…
We numerically investigate the transport properties of interacting spinless electrons in disordered systems. We use an efficient method which is based on the diagonalization of the Hamiltonian in the subspace of the many-particle Hilbert space which is spanned by the low-energy Slater states. Low-energy properties can be calculated with an accuracy comparable to that of exact diagonalization but for larger system sizes. The method works well in the entire parameter space, and it can handle long-range as well as short-range interactions. Using this method we calculate the combined effect of dis…
We introduce a technique to calculate thermal conductivity in disordered nanostructures: a finite-difference time-domain (FDTD) solution of the elastic wave equation combined with the Green-Kubo formula. The technique captures phonon wave behavior and scales well to nanostructures that are too large or too surface disordered to simulate with many other techniques. We investigate the role of Rayleigh waves and surface disorder on thermal transport by studying graphenelike nanoribbons with free edges (allowing Rayleigh waves) and fixed edges (prohibiting Rayleigh waves). We find that free edges …
We use molecular dynamics simulations to examine the phonon lifetimes in (10,10) carbon nano-tubes (CNTs), both when isolated and when supported on amorphous SiO2 substrates. We deter-mine the Umklapp, normal, boundary and CNT-substrate phonon scattering rates from the com-puted inverse lifetimes. Suspended CNTs have in-plane optical phonon lifetimes between 0.7-2 ps, consistent with recent experiments, but contact with the substrate leads to a lifetime reduction to the 0.6-1.3 ps range. The thermal conductivity of the supported CNT is also computed to be ~30 percent lower than that of the iso…
We study theoretically the \emph{return probability experiment}, used to measure the dephasing time $T_2^*$, in a double quantum dot (DQD) in semiconducting carbon nanotubes (CNTs) with spin-orbit coupling and disorder induced valley mixing. Dephasing is due to hyperfine interaction with the spins of the ${}^{13}$C nuclei. Due to the valley and spin degrees of freedom four bounded states exist for any given longitudinal mode in the quantum dot. At zero magnetic field the spin-orbit coupling and the valley mixing split those four states into two Kramers doublets. The valley mixing term for a gi…
We present a detailed numerical study of the electronic transport properties of bilayer and trilayer graphene within a framework of single-electron tight-binding model. Various types of disorder are considered, such as resonant (hydrogen) impurities, vacancies, short- or long-range Gaussian random potentials, and Gaussian random nearest neighbor hopping. The algorithms are based on the numerical solution of the time-dependent Schr ödinger equation and applied to calculate the density of states and conductivities (via the Kubo formula) of large samples containing millions of atoms. In the cases…
The robustness of the anomalous Hall conductance, $σ_{yx}^{}= σ_{H}^{}$, quantization in the model of a~two-dimensional disordered gas of massive Dirac electrons subjected to an external orthogonal magnetic field is investigated in the framework of Kubo--Středa formalism. Using the momentum representation for the averaged one-electron Green functions in a~magnetic field, an explicit analytical expression for the Středa term of $σ_{H}^{}$ is obtained. It is shown that this term is proportional to the topological Chern number, ${\rm Ch}=\pm 1/2$, if the Fermi level is in the energy gap. In this …
The conductance of disordered wires with symplectic symmetry is studied by the supersymmetric field theory. Special attention is focused on the case where the number of conducting channels is odd. Such a situation can be realized in metallic carbon nanotubes. The average dimensionless conductance g is obtained using Zirnbauer's super-Fourier analysis. It is shown that with increasing wire length, g approaches to 1 in the odd-channel case, while g vanishes in the ordinary even-channel case. It should be emphasized that the so-called Zirnbauer's zero mode, which has been believed to be unphysica…
In this paper, we study the emergence of a Landauer transport regime from the quantum-mechanical dynamics of free electrons in a disordered tight-binding chain, which is coupled to finite leads with open boundaries. Both partitioned and partition-free initial conditions are analyzed and seen to give rise, for large enough leads, to the same spatially uniform quasi-steady-state current, which agrees with the Landauer value. The quasi-steady-state regime is preceded by a transient regime, which last for a time proportional to the length of the disordered sample, and followed by recursions, after…
The Green functions play a big role in the calculation of the local density of states of the carbon nanostructures. We investigate their nature for the variously oriented and disclinated graphene-like surface. Next, we investigate the case of a small perturbation generated by two heptagonal defects and from the character of the local density of states in the border sites of these defects we derive their minimal and maximal distance on the perturbed cylindrical surface. For this purpose, we transform the given surface into a chain using the Haydock recursion method. We will suppose only the nea…
We report and analyze low-temperature measurements of the conductance of partially disordered reduced graphene oxide, finding that the data follow a simple crossover scenario. At room temperature, conductance is dominated by two-dimensional (2D) electric field-assisted, thermally-driven (Pollak-Riess) variable-range hopping (VRH) through highly-disordered regions. However, at lower temperatures T, we find a smooth crossover to follow the exp(-E_0/E)^(1/3) field-driven (Shklovskii) 2D VRH conductance behaviour when the electric field E exceeds a specific crossover value E_C (T)_2D = (E_a E_0^(1…
Obtaining conductance spectra for a concentration of disordered impurities distributed over a nanoscale device with sensing capabilities is a well-defined problem. However, to do this inversely, i.e., extracting information about the scatters from the conductance spectrum alone, is not an easy task. In the presence of impurities, even advanced techniques of inversion can become particularly challenging. This article extends the applicability of a methodology we proposed capable of extracting composition information about a nanoscale sensing device using the conductance spectrum. The inversion …
We present a study of transport in multiple-band non-interacting Fermi metallic systems based on the Keldysh formalism, taking into account the effects of Berry curvature due to spin-orbit coupling. We apply this formalism to a Rashba 2DEG ferromagnet and calculate the anomalous Hall effect (AHE) and anisotropic magnetoresistance (AMR). The numerical calculations reproduce analytical results in the metallic regime revealing the crossover between the skew scattering mechanism dominating in the clean systems and intrinsic mechanism dominating in the moderately dirty systems. As we increase the d…
We present a theory of Hall effect in granular systems at large tunneling conductance $g_{T}\gg 1$. Hall transport is essentially determined by the intragrain electron dynamics, which, as we find using the Kubo formula and diagrammatic technique, can be described by nonzero diffusion modes inside the grains. We show that in the absence of Coulomb interaction the Hall resistivity $ρ_{xy}$ depends neither on the tunneling conductance nor on the intragrain disorder and is given by the classical formula $ρ_{xy}=H/(n^* e c)$, where $n^*$ differs from the carrier density $n$ inside the grains by a n…
