Related papers: Efficient implementation of the nonequilibrium Gre…
The concept of transmission eigenchannels is described in a tight-binding nonequilibrium Green's function (NEGF) framework. A simple procedure for calculating the eigenchannels is derived using only the properties of the device subspace and…
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
The electrostatic gating effects on molecular transistors are investigated using the density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method. When molecular energy levels are away from the Fermi…
We investigate the spectral and transport properties of parallel double-quantum-dot (DQD) system with interdot tunneling coupling in both the equilibrium and nonequilibrium cases. The special geometry of DQD system is considered, in which…
We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…
We analyze non-equilibrium current transport in molecular electronic devices, using as an example devices formed by two terphenyl dithiol molecules attached to gold electrodes. Using a first-principles based self-consistent matrix Green's…
Using non-equilibrium Green's functions (NEGF), we calculate the current through an interacting region connected to non-interacting leads. The problem is reformulated in such a way that a Landauer-like term appears in the current as well as…
We investigate charge transport in pentacene-graphene nanojunctions employing density functional theory (DFT) electronic structure calculations and the Landauer transport formalism. The results show that the unique electronic properties of…
Using the nonequilibrium Green's function (NEGF) formalism, we propose a microscopic theory for near-field radiative heat transfer between metal plates. Tight-binding models for the electrons are coupled to the electromagnetic field…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
We describe how to apply the recursive Green's function method to the computation of electronic transport properties of graphene sheets and nanoribbons in the linear response regime. This method allows for an amenable inclusion of several…
Graphene is believed to be an excellent candidate material for next-generation electronic devices. However, one needs to take into account the nontrivial effect of metal contacts in order to precisely control the charge injection and…
Nonequilibrium Green's functions provide a powerful tool for computing the dynamical response and particle exchange statistics of coupled quantum systems. We formulate the theory in terms of the density matrix in Liouville space and…
The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical…
Due to their small size and unique properties, single-molecule electronics have long seen research interest from experimentalists and theoreticians alike. From a theoretical standpoint, modeling these systems using electronic structure…
Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree Fock) exchange in the density functional theory (DFT) exchange and correlation terms, significantly improve the description of…
A theoretical understanding of the experimental electronic transport phenomena in gas sensors based on DNA functionalized graphene is presented by quantitatively investigating the time-dependent electronic transport in these devices using…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
Electron transport through a diatomic molecular tunnel junction shows wave like interference phenomenon. By using Keldysh non-equilibrium Green's function (NEGF) theory, we have explicitly presented current and differential conductance…
Transport properties of strongly correlated quantum systems are of central interest in condensed matter, ultracold atoms and in dense plasmas. There, the proper treatment of strong correlations poses a great challenge to theory. Here, we…