Related papers: Transmission eigenchannels from non-equilibrium Gr…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is…
We present quantum simulations of carbon nanotube field-effect transistors (CNT-FETs) based on top-gated architectures and compare to electrical characterization on devices with 15 nm channel lengths. A non-equilibrium Green's function…
Transmission eigenchannels are building blocks of coherent wave transport in diffusive media, and selective excitation of individual eigenchannels can lead to diverse transport behavior. An essential yet poorly understood property is the…
We show how to extract the orbital contribution to the transport eigenchannels from a first-principles quantum transport calculation in a nanoscopic conductor. This is achieved by calculating and diagonalizing the first-principles…
The transmission eigenvalue problem is a type of non-elliptic and non-selfadjoint spectral problem that arises in the wave scattering theory when invisibility/transparency occurs. The transmission eigenfunctions are the interior resonant…
Quantum transport through single molecules is essentially affected by molecular vibrations. We investigate the behavior of the prototype single-level model with intermediate electron-vibron coupling and arbitrary coupling to the leads. We…
We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmission is evaluated employing an O(N)…
Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent…
Due to their unique electrical properties, graphene nanoribbons (GNRs) show great promise as the building blocks of novel electronic devices. However, these properties are strongly dependent on the geometry of the edges of the graphene…
We report equilibrium and non-equilibrium conductance of terphenyl molecules with different anchoring groups including sulfur and nitrogen atom. The corresponding molecules are terphenyl-dithiols(TPDT) and diamino-terphenyl(DATP). The…
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…
We overview nonequilibrium Green function combined with density functional theory (NEGF-DFT) modeling of independent electron and phonon transport in nanojunctions with applications focused on a new class of thermoelectric devices where a…
In this work, we investigate the transport phenomena in compound semiconductor material based buried channel Quantum Well MOSFET with a view to developing a simple and effective model for the device current. Device simulation has been…
Nonequilibrium Greens function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent…
A formalism for incorporating electron-phonon scattering into the nonequilibrium Green's function (NEGF) framework that is applicable to planar MOSFETs is presented. Restructuring the NEGF equations in terms of approximate summation of…
This introduction to Green's functions is based on their role as kernels of differential equations. The procedures to construct solutions to a differential equation with an external source or with an inhomogeneity term are put together to…
We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic super-cells. This effectively removes spurious periodic images and interference…
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…
Theoretical prediction of phonon transport in modern semiconductor nanodevices requires atomic resolution of device features and quantum transport models covering coherent and incoherent effects. The nonequilibrium Green's function method…