相关论文: Switching behaviour of stilbene molecular device: …
In contrast to the static operations of conventional semiconductor devices, the dynamic conformational freedom in molecular devices opens up the possibility of using molecules as new types of devices such as a molecular conformational…
We apply a first-principles computational approach to study a light-sensitive molecular switch. The molecule that comprises the switch can convert between a trans and a cis configuration upon photo-excitation. We find that the conductance…
We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the Nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the $I-V$ characteristics of a given…
Developing electronic devices capable of emulating biological functions is essential for advancing brain-inspired computation paradigms such as neuromorphic computing. In recent years, two-dimensional materials have emerged as promising…
We study the band structure and transport properties of ferromagnetic tetragonal silicene nanoribbons by using the non-equilibrium Green's function method. The band structure and spin-dependent conductance are discussed under the combined…
We report a computationally tractable approach to first principles investigation of time-dependent current of molecular devices under a step-like pulse. For molecular devices, all the resonant states below Fermi level contribute to the…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…
The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium…
New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…
The effect of chemical doping on the ZSiNRs with Mn as passivating element replacing H atoms at one edge are investigated by first principles calculations.The structures optimized in the typical ferromagnetic and antiferromagnetic coupling…
The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold…
We have studied the electron hopping in a two-CdSe quantum dot system linked by an azobenzene-derived light-switching molecule. This system can be considered as a prototype of a QD supercrystal. Following the computational strategies given…
Computational methods are fast becoming an integral part of nanoelectronics design process. With increasing computational power, electron transport simulation methods such as Non-equilibrium Greens function (NEGF) methods now hold promise…
We present a Non-Equilibrium Green's Function based model for spin torque transfer (STT) devices which provides quantitative agreement with experimentally measured (1) differential resistances, (2) Magnetoresistance (MR), (3) In-plane…
Formation of a magnetic hysteresis loop with respect to a bias voltage is investigated theoretically in a spin-valve device based on a single magnetic molecule. We consider a device consisting of two ferromagnetic electrodes bridged by a…
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 effect of molecular vibrations on electronic transport is investigated with the smallest fullerene C20 bridge, utilizing the Keldysh nonequilibrium Green's function techniques combined with the tight-binding molecular-dynamics method.…
Reversible opto-mechanical molecular switch based on a single azobenzene molecule suspended via thiolate links between realistic models of gold tips is investigated. Using a combination of the transfer matrix technique and density…
We investigate the bias-induced insulator-metal transition in organic electronics devices, on the basis of the Su-Schrieffer-Heeger model combined with the non-equilibrium Green's function formalism. The insulator-metal transition is…
A recent experiment reports a non-local spin-signal that shows oscillatory behavior as a function of gate voltage when the contacts are magnetized along the direction of current flow, but not when they are magnetized perpendicular to the…