相关论文: Switching behaviour of stilbene molecular device: …
We study all-carbon-hydrogen molecular transistors where zigzag graphene nanoribbons play the role of three metallic electrodes connected to a ring-shaped 18-annulene molecule. Using the nonequilibrium Green function formalism combined with…
Although visionary applications of molecular communication (MC), such as long-term continuous health monitoring by cooperative in-body nanomachines, have been proposed, MC is still in its infancy when it comes to practical implementation.…
The tuning black phosphorene properties such as structural, electronic, transport are explored via substitutional C-doped. We employed density functional theory (DFT) calculations in combination with non-equilibrium Green's function (NEGF)…
The electron transmission $T$ is evaluated through waveguides, in which the strength of the spin-orbit interaction(SOI) $\alpha$ is varied periodically, using the transfer-matrix technique. It is shown that $T$ exhibits a {\it…
One neutron stripping cross sections ($\sigma_{-1n}$) are measured in $^{9}$Be+$^{159}$Tb system in the energy range E$_{cm}$/V$_{B}$ $\sim$ 0.79 - 1.24 using offline gamma counting technique. The CRC model calculations including the ground…
One promising route toward encoding information is to utilize the two stable electronic states of a spin crossover molecule. However, while this property is clearly manifested in transport across single molecule junctions, evidence linking…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
In this work, we study the spin polarization in the $MoS(Se)_{2}-WS(Se)_{2}$ Transition metal dichalcogenide heterostructures by using the non-equilibrium Green's function (NEGF) method and a three-band tight-binding model near the edges of…
We use a self-consistent method to study the distinct current-switch of $2^{'}$-amino-4-ethynylphenyl-4'-ethynylphenyl-5'-nitro-1-benzenethiol, from the first-principles calculations. The numerical results are in accord with the early…
Self-assembled functionalized nano particles are at the focus of a number of potential applications, in particular for molecular scale electronics devices. Here we perform experiments of self-assembly of 10 nm Au nano particles (NPs),…
Silicene, a hexagonal buckled 2-D allotrope of silicon, shows potential as a platform for numerous new applications, and may allow for easier integration with existing silicon-based microelectronics than graphene. Here, we show that…
A spin metal-oxide-semiconductor field-effect-transistor (spin MOSFET), which combines a Schottky-barrier MOSFET with ferromagnetic source and drain contacts, is a promising device for spintronic logic. Previous simulation studies predict…
Effects of relative orientation of the molecules on electron transport in molecular devices are studied by non-equilibrium Green's function method based on density functional theory. In particular, two molecular devices, with the planer…
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…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
Using density functional theory combined with nonequilibrium Green's function method, the transport properties of borophene-based nano gas sensors with gold electrodes are calculated, and comprehensive understandings regarding the effects…
Recent work proposed a variant on Ramsey interferometry for coupled spin-$1/2$ systems that directly measures the retarded spin-spin Green's function. We expand on that work by investigating nonequilibrium retarded spin-spin Green's…
We investigate spin transport in voltage-biased spin-active Josephson junctions. The interplay of spin filtering, spin mixing, and multiple Andreev reflection leads to nonlinear voltage dependence of the dc and ac spin current. We compute…
Acquiring quantitative information on charge transfer (CT) dynamics at the nanoscale remains an important scientific challenge. In particular, CT processes in single molecules at surfaces needs to be investigated to be properly controlled…