Related papers: Modeling of Nanoscale Devices
The nonequilibrium dynamics of strongly-correlated fermions in lattice systems have attracted considerable interest in the condensed matter and ultracold atomic-gas communities. While experiments have made remarkable progress in recent…
Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a…
Considering von Neumann expression for reduced density matrix as thermodynamic entropy of a system strongly coupled to baths, we use nonequilibrium Green's function (NEGF) techniques to derive bath and energy resolved expressions for…
Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…
The electronic property of NiFe$_2$O$_4$ nanowire device is investigated through nonequilibrium Green's functions (NEGF) in combination with density functional theory (DFT). The electronic transport properties of NiFe$_2$O$_4$ nanowire are…
The intermediate transport regime in nanoscale transistors between the fully ballistic case and the quasi equilibrium case described by the drift-diffusion model is still an open modeling issue. Analytical approaches to the problem have…
Understanding of the electroluminescence (EL) mechanism in optoelectronic devices is important for further optimization of their efficiency and effectiveness. Here, a quantum mechanical approach is formulated for modeling EL processes in…
Using the non-equilibrium Keldysh Green's function formalism, we show that the non-equilibrium charge transport in nanoscopic quantum networks takes place via {\it current eigenmodes} that possess characteristic spatial patterns. We…
Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…
Since any realistic electronic device has some degree of disorder, predicting disorder effects in quantum transport is a critical problem. Here we report the theory of nonequilibrium coherent potential approximation (NECPA) for analyzing…
Development of experimental techniques at nanoscale resulted in ability to perform spectroscopic measurements on single-molecule current carrying junctions. These experiments are natural meeting point for research fields of optical…
The nonequilibrium description of quantum systems requires, for more than two or three particles, the use of a reduced description to be numerically tractable. Two possible approaches are based on either reduced density matrices or…
Transport properties of 2D materials especially close to their boundary has received much attention after the successful fabrication of graphene and other fascinating materials afterwards. While most previous work is devoted to the…
Simulations of interacting electrons and bosons out of equilibrium, starting from first principles and aiming at realistic multiscale scenarios, is a grand theoretical challenge. Here, using the formalism of nonequilibrium Green's functions…
The transport and gain properties of quantum cascade (QC) structures are investigated using a nonequilibrium Green's function (NGF) theory which includes quantum effects beyond a Boltzmann transport description. In the NGF theory, we…
Electron transfer processes at molecule-semiconductor interfaces involve a complex mixture of thermionic, tunneling and hopping events. Traditionally these processes have been modeled in a piece-meal fashion, relying on phenomenological…
We present a general theory to explore energy transfer in nonequilibrium spin-boson models within the framework of nonequilibrium Green's function (NEGF). In contrast to conventionally used NEGF methods based on a perturbation expansion in…
Exploring the use of individual molecules as active components in electronic devices has been at the forefront of nanoelectronics research in recent years. Compared to semiconductor microelectronics, modeling transport in single-molecule…
Electron transport and quantum conductance through an armchair graphene and its oxidized graphene- containing form were investigated by the density functional theory (DFT) method and the implementation of the non-equilibrium Green function…
We present a real-space method for first-principles nano-scale electronic transport calculations. We use the non-equilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also…