scholarly journals First-principles investigation of transient current in molecular devices by using complex absorbing potentials

2013 ◽  
Vol 87 (20) ◽  
Author(s):  
Lei Zhang ◽  
Jian Chen ◽  
Jian Wang
Keyword(s):  
First Principles ◽  
Transient Current ◽  
Molecular Devices

scholarly journals Transport properties of a three-shell icosahedral matryoshka cluster: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (21) ◽  
pp. 12704-12710 ◽  
Author(s):  
Lu Zhang ◽  
Jing Huang ◽  
Weiyi Wang ◽  
Qunxiang Li ◽  
Jinlong Yang
Keyword(s):  
Transport Properties ◽  
Magnetic Moment ◽  
First Principles ◽  
Molecular Devices ◽  
Molecular Junction ◽  
First Principles Study ◽  
Cluster A ◽  
Filtering Effect ◽  
Spin Filtering

The molecular junction based on three-shell icosahedral matryoshka cluster with huge magnetic moment exhibits robust spin-filtering effect, which highlights it for promising applications in molecular devices.

scholarly journals Multipeak negative differential resistance from interplay between nonlinear stark effect and double-branch current flow

RSC Advances ◽  
2014 ◽  
Vol 4 (95) ◽  
pp. 52933-52939 ◽  
Author(s):  
Mikołaj Sadek ◽  
Małgorzata Wierzbowska ◽  
Michał F. Rode ◽  
Andrzej L. Sobolewski
Keyword(s):  
First Principles ◽  
Negative Differential Resistance ◽  
Stark Effect ◽  
Current Flow ◽  
Differential Resistance ◽  
Molecular Devices

Multipeak negative differential resistance (NDR) molecular devices are designed from first principles.

Clustering feature of metal atoms in pentacene molecular solids: first-principles study

2021 ◽  
Author(s):  
Shunta Watanabe ◽  
Yoko Tomita ◽  
Kohei Kawabata ◽  
Takashi NAKAYAMA
Keyword(s):  
Metal Atom ◽  
First Principles ◽  
The Other ◽  
Molecular Devices ◽  
Molecular Solids ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Metal Atoms ◽  
Other Hand ◽  
Impurity Metal

Abstract Metal-atom contamination often induces the degradation of organic molecular devices. In this work, we studied clustering feature of Au and Al impurity metal atoms in pentacene solids by the first-principles calculations. We found that Au atoms prefer to produce clusters in a molecule-edge space due to the strong bonding among Au atoms, and such clusters can increase their sizes by producing molecule vacancies. On the other hand, Al atom prefers to locate separately around the center of pentacene molecules due to the strong bonding between Al atom and surrounding molecules, which produces the scattering distribution of Al atoms in pentacene solids.

scholarly journals Adsorption of 4,4″-Diamino-p-Terphenyl on Cu(001): A First-Principles Study

Surfaces ◽  
2021 ◽  
Vol 4 (1) ◽  
pp. 31-38
Author(s):  
Chang-Tian Wang ◽  
Yan-Fang Zhang ◽  
Shixuan Du
Keyword(s):  
First Principles ◽  
Rotation Angle ◽  
Electronic Devices ◽  
Molecular Devices ◽  
Stable Configuration ◽  
First Principles Calculations ◽  
Adsorption Sites ◽  
Points Of View ◽  
The Stability ◽  
Molecule Surface

Single-molecular devices show remarkable potential for applications in downscale electronic devices. The adsorption behavior of a molecule on a metal surface is of great importance from both fundamental and technological points of view. Herein, based on first-principles calculations, the adsorption of a 4,4″-diamino-p-terphenyl (DAT) molecule on a Cu(001) surface has been systematically explored. The most stable configuration is the DAT molecule lying flat with a rotation angle of 13° relative to the [100] surface direction. It was found that the adsorption sites of benzene rings and nitrogen atoms in the DAT molecule have important influences on the stability of the adsorption configuration. Electron density differences analysis shows that the electrons accumulate at the DAT-Cu(001) interface. The density of states projected on a DAT molecule of DAT/Cu(001) exhibits a metallic character, while the freestanding ones are semiconducting, indicating a strong interaction between the DAT molecule and the Cu(001) surface in the most stable adsorption configuration. These results provide useful information for tuning the properties and functions of DAT molecules, and may offer useful insights for other organic molecule/surface systems.

Transport Calculations in Molecular Devices from First Principles

1999 ◽  
Vol 582 ◽  
Author(s):  
M. Di Ventr ◽  
D. Langa ◽  
S.T. Pantelid
Keyword(s):  
Molecular Electronics ◽  
First Principles ◽  
Aluminum Atom ◽  
Gold Atom ◽  
Current Gain ◽  
Molecular Devices ◽  
Molecular Device ◽  
Ab Initio Simulation ◽  
Absolute Value ◽  
Order Of Magnitude

ABSTRACTFor molecular electronics, Boltzmann's equation is no longer valid for simulating device characteristics. We resent the first fully ab initio simulation of a molecular device that has already been studied ex erimentally, namely a benzene-1,4-dithiolate molecule between gold electrodes. The theoretical I-V curve has the same overall sha e as the ex erimental curve —reflecting the electronic structure of the molecule in the resence of the electric field — but the absolute value of the current is very sensitive to contact chemistry and geometry. In articular the resence ol a single gold atom between the molecule and the electrode surface reduces the conductance by more than an order of magnitude. Re lacement of the single gold atom by an aluminum atom, whose p orbitals cou le more effectively to the molecule's T orbitals, increases the conductance by about an order of magnitude. We have also studied the olarization effects induced by a third terminal (gate) on the I-V characteristics of the above device. In articular, we have found that current gain due to the gate bias can be achieved at reasonable gate fields. Finally the effect of current-induced forces on the device will be discussed.

Sign in / Sign up

Export Citation Format

Share Document