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Register a new userFrom a local Green function to molecular charge transport
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Added by
Gianaurelio Cuniberti
Publication date
2005
fields
Physics
and research's language is
English
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A local-orbital based ab initio approach to obtain the Green function for large heterogeneous systems is developed. First a Green function formalism is introduced based on exact diagonalization. Then the self energy is constructed from an incremental scheme, rendering the procedure feasible, while at the same time physical insight into different local correlation contributions is obtained. Subsequently the Green function is used in the frame of the Landauer theory and the wide band approximation to calculate the electronic transmission coefficient across molecular junctions. The theory is applied to meta- and para-ditholbenzene linked to gold electrodes and various correlation contributions are analyzed.
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The conductance of single molecule junctions is calculated using a Landauer approach combined to many-body perturbation theory MBPT) to account for electron correlation. The mere correction of the density-functional theory eigenvalues, which is the standard procedure for quasiparticle calculations within MBPT, is found not to affect noticeably the zero-bias conductance. To reduce it and so improve the agreement with the experiments, the wavefunctions also need to be updated by including the non-diagonal elements of the self-energy operator.
We present a study of the effects of inelastic scattering on the transport properties of various nanoscale devices, namely H$_2$ molecules sandwiched between Pt contacts, and a spin-valve made by an organic molecule attached to model half-metal ferromagnetic current/voltage probes. In both cases we use a tight-binding Su-Schrieffer-Heeger Hamiltonian and the inelastic effects are treated with a multi-channel method, including Pauli exclusion principle. In the case of the H$_2$ molecule, we find that inelastic backscattering is responsible for the drop of the differential conductance at biases larger than the excitation energy of the lower of the molecular phonon modes. In the case of the spin-valve, we investigate the different spin-currents and the magnetoresistance as a function of the position of the Fermi level with respect to the spin-polarized band edges. In general inelastic scattering reduces the spin-polarization of the current and consequently the magnetoresistance.
A new type of self-similar potential is used to study a multibarrier system made of graphene. Such potential is based on the traditional middle third Cantor set rule combined with a scaling of the barriers height. The resulting transmission coefficient for charge carriers, obtained using the quantum relativistic Dirac equation, shows a surprising self-similar structure. The same potential does not lead to a self-similar transmission when applied to the typical semiconductors described by the non-relativistic Schrodinger equation. The proposed system is one of the few examples in which a self-similar structure produces the same pattern in a physical property. The resulting scaling properties are investigated as a function of three parameters: the height of the main barrier, the total length of the system and the generation number of the potential. These scaling properties are first identified individually and then combined to find general analytic scaling expressions.
We study conductance across a twisted bilayer graphene coupled to single-layer graphene leads in two setups: a flake of graphene on top of an infinite graphene ribbon and two overlapping semi-infinite graphene ribbons. We find conductance strongly depends on the angle between the two graphene layers and identify three qualitatively different regimes. For large angles ($theta gtrsim 10^{circ}$) there are strong commensurability effects for incommensurate angles the low energy conductance approaches that of two disconnected layers, while sharp conductance features correlate with commensurate angles with small unit cells. For intermediate angles ($3^{circ}lesssim theta lesssim 10^{circ}$), we find a one-to-one correspondence between certain conductance features and the twist-dependent Van Hove singularities arising at low energies, suggesting conductance measurements can be used to determine the twist angle. For small twist angles ($1^{circ}lesssimthetalesssim 3^{circ}$), commensurate effects seem to be washed out and the conductance becomes a smooth function of the angle. In this regime, conductance can be used to probe the narrow bands, with vanishing conductance regions corresponding to spectral gaps in the density of states, in agreement with recent experimental findings.
Gas permeation through nanoscale pores is ubiquitous in nature and plays an important role in a plethora of technologies. Because the pore size is typically smaller than the mean free path of gas molecules, their flow is conventionally described by the Knudsen theory that assumes diffuse reflection (random-angle scattering) at confining walls. This assumption has proven to hold surprisingly well in experiment, and only a few cases of partially specular (mirror-like) reflection are known. Here we report gas transport through angstrom-scale channels with atomically-flat walls and show that surface scattering can be both diffuse or specular, depending on fine details of the surface atomic landscape, and quantum effects contribute to the specularity at room temperature. The channels made from graphene or boron nitride allow a helium gas flow that is orders of magnitude faster than expected from the theory. This is explained by specular surface scattering, which leads to ballistic transport and frictionless gas flow. Similar channels but with molybdenum disulfide walls exhibit much slower permeation that remains well described by Knudsen diffusion. The difference is attributed to stronger atomic corrugations at MoS2 surfaces, which are similar in height to the size of transported atoms and their de Broglie wavelength. The importance of the latter, matter-wave contribution is corroborated by the observation of a reversed isotope effect in which the mass flow of hydrogen is notably higher than that of deuterium, in contrast to the relation expected for classical flows. Our results provide insights into atomistic details of molecular permeation, which so far could be accessed only in simulations, and show a possibility of studying gas transport under a controlled confinement comparable to the quantum-mechanical size of atoms.
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