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In this work, a new theoretical approach to study the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. The proposed approach consists in a…
The simulation of non-equilibrium electron distributions is essential for capturing light-metal interactions and therefore the study of photoabsorption, photocatalysis, laser ablation, and many other phenomena. Current methodologies, such…
An analysis of electron transport in graphene is presented in the presence of various arrangement of delta-function like magnetic barriers. The motion through one such barrier gives an unusual non specular refraction leading to asymmetric…
We consider the electron transport properties through fully interacting nanoscale junctions beyond the linear-response regime. We calculate the current flowing through an interacting region connected to two interacting leads, with…
We implement, optimize, and validate the linear-scaling Kubo-Greenwood quantum transport simulation on graphics processing units by examining resonant scattering in graphene. We consider two practical representations of the Kubo-Greenwood…
A simple and efficient approximation scheme to study electronic transport characteristics of strongly correlated nano devices, molecular junctions or heterostructures out of equilibrium is provided by steady-state cluster perturbation…
We discuss a numerical method to study electron transport in mesoscopic devices out of equilibrium. The method is based on the solution of operator equations of motion, using efficient Chebyshev time propagation techniques. Its peculiar…
We show that exchange interactions in two-dimensional electron gases out of equilibrium can generate a fictitious vector potential with intriguing signatures in interference and Hall measurements. Detailed predictions are made for graphene,…
We study theoretically and numerically the conditions required for the appearance of a superradiance transition in graphene. The electron properties of graphene are described in the single $p_z$-orbital tight-binding approximation, in which…
We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…
We review a calculation of the quantum corrections to electrical transport in graphene using the trajectory-based semiclassical method. Compared to conventional metals, for graphene the semiclassical propagator contains an additional…
Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the…
A dynamical method for inelastic transport simulations in nanostructures is compared with a steady-state method based on non-equilibrium Green's functions. A simplified form of the dynamical method produces, in the steady state in the…
We report on non-equilibrium properties of graphene probed by superconducting tunnel spectroscopy. A hexagonal boron nitride (hBN) tunnel barrier in combination with a superconducting Pb contact is used to extract the local energy…
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…
The calculated electron mobility for a graphene nanoribbon as a function of applied electric field has been found to have a large threshold field for entering a nonlinear transport regime. This field depends on the lattice temperature,…
We report an electron transport study of lithographically fabricated graphene nanoribbons of various widths and lengths at different temperatures. At the charge neutrality point, a length-independent transport gap forms whose size is…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
We study quasi-particle transmission through an $n $-$p$ junction in a graphene irradiated by an electromagnetic field (EF). In the absence of EF the electronic spectrum of undoped graphene is gapless, and one may expect the perfect…
Graphene's isolation launched explorations of fundamental relativistic physics originating from the planar honeycomb lattice arrangement of the carbon atoms, and of potential technological applications in nanoscale electronics. Bottom-up…