We compare a fully quantum mechanical numerical calculation of the conductivity of graphene to the semiclassical Boltzmann theory. Considering a disorder potential that is smooth on the scale of the lattice spacing, we find quantitative agreement between the two approaches away from the Dirac point. At the Dirac point the two theories are incompatible at weak disorder, although they may be compatible for strong disorder. Our numerical calculations provide a quantitative description of the full crossover between the quantum and semiclassical graphene transport regimes.
Boltzmann diffusive transport including relaxation time and mobility in graphene limited by ionized impurity scattering is investigated. The relaxation time is evaluated with two different methods, first one directly use Boltzmann transport equation via scattering matrix, second one is based on scattering cross-section. Two methods yield the same relaxation time results for graphene. Assume linear Thomas-Fermi screening and a reasonable electron carrier density, relaxation time and mobility can be calculated and plotted, which demonstrates graphene is a very promising high mobility material fo…
Future multi-functional hybrid devices might combine switchable molecules and 2D material-based devices. Spin-crossover compounds are of particular interest in this context since they exhibit bistability and memory effects at room temperature while responding to numerous external stimuli. Atomically-thin 2D materials such as graphene attract a lot of attention for their fascinating electrical, optical, and mechanical properties, but also for their reliability for room-temperature operations. Here, we demonstrate that thermally-induced spin-state switching of spin-crossover nanoparticle thin fi…
Graphene antidot lattices (GALs) are two-dimensional (2D) monolayers with periodically placed holes in otherwise pristine graphene. We investigate the electronic properties of symmetric and asymmetric GAL structures having hexagonal holes, and show that anisotropic 2D GALs can display a dimensional crossover such that effectively one-dimensional (1D) electronic structures can be realized in two-dimensions around the charge neutrality point. We investigate the transport and thermoelectric properties of these 2D GALs by using non-equilibrium Green function (NEGF) method. Dimensional crossover ma…
Manipulation of intrinsic magnetic and electronic structures of graphene nanoflakes is of technological importance. Here we carry out systematic study of the magnetic and electronic phases, and its manipulation in graphene nanoflakes employing first-principles calculation. We illustrate the intricate shape and size dependence on the magnetic and electronic properties, and further investigate the effects of carrier doping, which could be tuned by gate voltage. A transition from nonmagnetic to magnetic phase is observed at a critical flake size for the flakes without sublattice imbalance, which …
Recent reports of spin-orbit coupling enhancement in chemically modified graphene have opened doors to studies of the spin Hall effect with massless chiral fermions. Here, we theoretically investigate the interaction and impurity density dependence of the extrinsic spin Hall effect in spin-orbit coupled graphene. We present a nonperturbative quantum diagrammatic calculation of the spin Hall response function in the strong-coupling regime that incorporates skew scattering and anomalous impurity density-independent contributions on equal footing. The spin Hall conductivity dependence on Fermi en…
Electron and hole Bloch states in gapped bilayer graphene exhibit topological orbital magnetic moments with opposite signs near the band edges, which allows for tunable valley-polarization in an out-of-plane magnetic field. This intrinsic property makes electron and hole quantum dots (QDs) in bilayer graphene interesting for valley and spin-valley qubits. Here we show measurements of the electron-hole crossover in a bilayer graphene QD, demonstrating the opposite sign of the orbital magnetic moments associated with the Berry curvature. Using three layers of metallic top gates, we independently…
The band structure of ABC-stacked N-layer graphene comprises topologically corresponding flat surface and gapped bulk subbands, as a consequence of the unique stacking configuration. In this paper, the bulk subbands are for the first times ever obtained for arbitrary N. A non-perturbative effective Hamiltonian closed in the bulk subspace is derived and used. The gapped bulk subbands are shown to evolve towards the zero energy with increasing N and in the infinite limit, they touch linearly along a circle. This outcome is a manifestation of the dimensional crossover to a three-dimensional Dirac…
We report on the observation of quantum transport and interference in a graphene device that is attached with a pair of split gates to form an electrostatically-defined quantum point contact (QPC). In the low magnetic field regime, the resistance exhibited Fabry-Pérot (FP) resonances due to np'n (pn'p) cavities formed by the top gate. In the quantum Hall (QH) regime with a high magnetic field, the edge states governed the phenomena, presenting a unique condition where the edge channels of electrons and holes along a p-n junction acted as a solid-state analogue of a monochromatic light beam. We…
Using first-principles modeling, we investigate how phonon transport evolves in layered/van der Waals materials when going from 3D to 2D, or vice versa, by gradually pulling apart the atomic layers in graphite to form graphene. Focus is placed on identifying the features impacting thermal conductivity that are likely shared with other layered materials. The thermal conductivity $κ$ of graphite is found to be lower than that of graphene mainly due to changes in the phonon dispersion driven by van der Waals coupling. Specifically, as the atomic layers are brought closer together, the acoustic fl…
We investigate the gap in the single-electron spectrum of twisted bilayer graphene. In a perfect infinite lattice of a twisted bilayer, the gap varies exponentially in response to weak changes of the twist angle. Such a large sensitivity makes theoretical predictions of the gap nearly impossible, since experimentally the twist angle is always known with finite accuracy. To address this issue, we numerically study finite clusters of twisted bilayer graphene. For finite systems, changing the twist angle causes a gradual crossover between gapless and gapped regimes. The crossover occurs when the …
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…
In this paper, we report on the charge transport properties of hybrid nanoparticles (NPs) based on the polymeric 1D compound [Fe(Htrz)2(trz)](BF4), which is one of the most promising SCO systems for designing electronic devices. In particular, we used for the first time hybrid SCO NPs covered with a silica shell and placed in between single-layer graphene electrodes. We evidence a reproducible thermal hysteresis loop in the conductance above room-temperature, meaning that no degradation of the current levels has been detected; we thus conclude that the robustness of the spin-transition is sign…
Improved fabrication techniques have enabled the possibility of ballistic transport and unprecedented spin manipulation in ultraclean graphene devices. Spin transport in graphene is typically probed in a nonlocal spin valve and is analyzed using spin diffusion theory, but this theory is not necessarily applicable when charge transport becomes ballistic or when the spin diffusion length is exceptionally long. Here, we study these regimes by performing quantum simulations of graphene nonlocal spin valves. We find that conventional spin diffusion theory fails to capture the crossover to the balli…
We apply the semi-classical quantum Boltzmann formalism for the computation of transport properties to multilayer graphene. We compute the electrical conductivity as well as the thermal conductivity and thermopower for Bernal-stacked multilayers with an even number of layers. We show that the window for hydrodynamic transport in multilayer graphene is similar to the case of bilayer graphene. We introduce a simple hydrodynamic model which we dub the multi-fluid model and which can be used to reproduce the results for the electrical conductivity and thermopower from the quantum Boltzmann equatio…
Electron-phonon coupling in graphene is extensively modeled and simulated from first principles. We find that using an accurate model for the polarizations of the acoustic phonon modes is crucial to obtain correct numerical results. The interactions between electrons and acoustic phonon modes, the gauge field and deformation potential, are calculated at the DFT level in the framework of linear response. The zero-momentum limit of acoustic phonons is interpreted as a strain pattern, allowing the calculation of the acoustic gauge field parameter in the GW approximation. The role of electronic sc…
Hydrodynamic phonon transport was recently predicted as an important regime for phonon transport in graphitic materials. Many of past studies on hydrodynamic phonon transport have focused on the cases where the hydrodynamic regime predominates over other regimes such that hydrodynamic features can be clearly observed. However, this often requires stringent conditions of temperature and sample size. In many cases, a single regime does not dominate other regimes, but all three regimes - ballistic, hydrodynamic, and diffusive regimes - exist to some extent. Here we assess the extent of three regi…
Nonperturbative approach based on exact solution of Boltzmann kinetic equation in the relaxation time approximation is developed for the study of nonlinear response of electron-doped few-layer graphene to a high-frequency electromagnetic field. It is shown that nonperturbative approach can be applied to a two-dimensional conductor with an arbitrary isotropic spectrum of carriers.
A-B stacked bilayer graphene has massive electron and hole-like excitations with zero gap in the nearest-neighbor hopping approximation. In equilibrium, the quasiparticle occupation approximately follows the usual Fermi-Dirac distribution. In this paper we consider perturbing this equilibrium distribution so as to determine DC transport coefficients near charge neutrality. We consider the regime $β|μ| \lesssim 1$ (with $β$ the inverse temperature and $μ$ the chemical potential) where there is not a well formed Fermi surface. Starting from the Kadanoff-Baym equations, we obtain the quantum Bolt…
The carrier mobility of a graphene double-layer system is evaluated on the basis of the Boltzmann transport theory. In this system, two graphene layers are separated by a dielectric barrier layer. We focus on the cases in which there is carrier imbalance between the two layers. It is found that the mobility can be improved by controlling the carrier density polarization between the two layers if we choose an appropriate dielectric environment.
Institute of Physics, École Polytechnique Fédérale de Lausanne (EPFL)（洛桑联邦理工学院物理研究所）；International Center for Materials Nanoarchitectonics, National Institute for Materials Science（国家材料科学研究所纳米材料国际中心）；Center for Quantum Science and Engineering (QSE Center), École Polytechnique Fédérale de Lausanne (EPFL)（洛桑联邦理工学院量子科学与工程中心）
We present first principles study of thermoelectric transport properties of sandwiched heterostructure of Graphene (G)/hexagonal Boron Nitride (BN)/G, based on Boltzmann transport theory for band electrons using the bandstructure calculated from the Density Functional Theory (DFT) based plane-wave method. Calculations were carried out for three, four and five BN layers sandwiched between Graphene layers with three different arrangements to obtain the Seebeck coefficient and Power factor in $T\sim 25-400$K range. Moreover, using Molecular Dynamics (MD) simulations with very large simulation cel…
