FIRST-PRINCIPLES STUDY ON PHOTOSWITCHING BEHAVIOR IN SINGLE MOLECULE JUNCTION

2018 ◽  
Vol 25 (03) ◽  
pp. 1850070 ◽  
Author(s):  
BAO-AN BIAN ◽  
YA-PENG ZHENG ◽  
PEI-PEI YUAN ◽  
BIN LIAO ◽  
YU-QIANG DING
Keyword(s):  
Single Molecule ◽  
First Principles ◽  
Density Functional ◽  
Molecular Switch ◽  
Functional Theory ◽  
Current Voltage ◽  
Molecule Junction ◽  
Single Molecule Junction ◽  
Close Form ◽  
Non Equilibrium Green’S Function

We carry out first-principles calculations based on density functional theory and non-equilibrium Green’s function to investigate the electronic transport properties of a diarylethene-based molecule sandwiched between two Au electrodes. This molecular switch can be reversed between open and close forms by using light stimulation. We analyze the switch behavior of these two forms through the current–voltage curves, transmission spectra and molecular projected self-consistent Hamiltonian. It has been found that the current of the close form is significantly larger than the open form, and there is a large and stable switch ratio in a wide bias window. This result indicates that this molecule can become one of the good candidates for optical molecular switch in the future.

First-Principles Study of Triangle Terarylene as a Possible Optical Molecular Switch

2011 ◽  
Vol 311-313 ◽  
pp. 526-529
Author(s):  
Cai Juan Xia ◽  
Han Chen Liu ◽  
Ji Xin Yin
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Molecular Switch ◽  
Optical Switches ◽  
Functional Theory ◽  
Closed Ring ◽  
Potential Applications ◽  
Homo Lumo ◽  
Non Equilibrium Green’S Function ◽  
Theoretical Results

Using non-equilibrium Green’s function formalism combined with first-principles density functional theory, we investigate the electronic transport properties of a triangle terarylene(open- and closed-ring forms) optical molecular switch. The influence of the HOMO-LUMO gaps and the spatial distributions of molecular orbitals on the quantum transport through the molecular device is discussed. Theoretical results show that the conductance of the closed-ring is 3-8 times larger than that of open-ring, which expect that this system can be one of good candidates for optical switches due to this unique advantage, and may have some potential applications in future molecular circuit.

scholarly journals Evolution of local conductance pathways in a single-molecule junction studied using the three-dimensional dynamic probe method

Nanoscale ◽  
2019 ◽  
Vol 11 (13) ◽  
pp. 5951-5959 ◽  
Author(s):  
Atsushi Taninaka ◽  
Shoji Yoshida ◽  
Yoshihiro Sugita ◽  
Osamu Takeuchi ◽  
Hidemi Shigekawa
Keyword(s):  
Single Molecule ◽  
Density Functional ◽  
Three Dimensional ◽  
Probe Method ◽  
Molecular Structures ◽  
Functional Theory ◽  
Molecule Junction ◽  
Single Molecule Junction ◽  
Transmission Pathways ◽  
Local Transmission

By combining a three-dimensional dynamic probe method with density functional theory, it has become possible to simultaneously consider the effect of the dynamics of molecular structures and the bonding states at the electrodes on the local transmission pathways and conductance.

scholarly journals Mono- and Bi-Molecular Adsorption of SF6 Decomposition Products on Pt Doped Graphene: A First-Principles Investigation

2018 ◽  
Vol 8 (10) ◽  
pp. 2010 ◽  
Author(s):  
Yongqian Wu ◽  
Shaojian Song ◽  
Dachang Chen ◽  
Xiaoxing Zhang
Keyword(s):  
Single Molecule ◽  
First Principles ◽  
Density Functional ◽  
Energy Gap ◽  
Adsorption Parameters ◽  
Functional Theory ◽  
Decomposition Products ◽  
Before And After ◽  
Doped Graphene ◽  
Sf6 Decomposition

Based on the first-principles of density functional theory, the SF6 decomposition products including single molecule (SO2F2, SOF2, SO2), double homogenous molecules (2SO2F2, 2SOF2, 2SO2) and double hetero molecules (SO2 and SOF2, SO2 and SO2F2, SOF2 and SO2F2) adsorbed on Pt doped graphene were discussed. The adsorption parameters, electron transfer, electronic properties and energy gap was investigated. The adsorption of SO2, SOF2 and SO2F2 on the surface of Pt-doped graphene was a strong chemisorption process. The intensity of chemical interactions between the molecule and the Pt-graphene for the above three molecules was SO2F2 > SOF2 > SO2. The change of energy gap was also studied and according to the value of energy gap, the conductivity of Pt-graphene before and after adsorbing different gas molecules can be evaluated.

scholarly journals Identifying the molecular adsorption site of a single molecule junction through combined Raman and conductance studies

2019 ◽  
Vol 10 (25) ◽  
pp. 6261-6269 ◽  
Author(s):  
Satoshi Kaneko ◽  
Enrique Montes ◽  
Sho Suzuki ◽  
Shintaro Fujii ◽  
Tomoaki Nishino ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Single Molecule ◽  
Adsorption Site ◽  
Voltage Response ◽  
Molecular Adsorption ◽  
Current Voltage ◽  
Molecule Junction ◽  
Single Molecule Junction

An analysis combining SERS and current–voltage response measurements with DFT calculations has identified the molecular adsorption site in a single molecule junction.

A MOLECULAR DIODE BASED ON CONJUGATED CO-OLIGOMERS

2006 ◽  
Vol 05 (04n05) ◽  
pp. 535-540
Author(s):  
PING BAI ◽  
CHEE CHING CHONG ◽  
ER PING LI ◽  
ZHIKUAN CHEN
Keyword(s):  
Density Functional Theory ◽  
Spatial Orientation ◽  
First Principles ◽  
Density Functional ◽  
Infinite System ◽  
Energy Gap ◽  
Functional Theory ◽  
Molecular Diode ◽  
Current Voltage ◽  
P Type

A molecular diode based on a conjugated co-oligomer composed of p-type and n-type segments is investigated using the first principles method. The co-oligomer is connected to Au electrodes to form an Au –oligomer– Au system. The infinite system is dealt with a finite structure confined in a device region and effects from semi-infinite electrodes. Density functional theory and nonequilibrium Green's function are used to describe the device region self-consistently. The current–voltage (I–V) characteristics of the constructed system are calculated and a rectification behavior is observed. The energy gap and the spatial orientation of molecular orbitals, and the transmission functions are calculated to analyze the I–V characteristics of the molecular diode.

The image charge effect and vibron-assisted processes in Coulomb blockade transport: a first principles approach

Nanoscale ◽  
2015 ◽  
Vol 7 (45) ◽  
pp. 19231-19240 ◽  
Author(s):  
A. M. Souza ◽  
I. Rungger ◽  
U. Schwingenschlögl ◽  
S. Sanvito
Keyword(s):  
Quantum Transport ◽  
First Principles ◽  
Coulomb Blockade ◽  
Density Functional ◽  
Image Charge ◽  
Functional Theory ◽  
Master Equation Approach ◽  
Image Charge Effect ◽  
Coulomb Blockade Regime ◽  
Non Equilibrium Green’S Function

We present a combination of density functional theory and of both non-equilibrium Green's function formalism and a Master equation approach to accurately describe quantum transport in molecular junctions in the Coulomb blockade regime.

BIOMOLECULAR SENSING USING CARBON NANOTUBES: A SIMULATION STUDY

2008 ◽  
Vol 18 (04) ◽  
pp. 879-887 ◽  
Author(s):  
G.B. ABADIR ◽  
K. WALUS ◽  
R.F.B. TURNER ◽  
D.L. PULFREY
Keyword(s):  
Carbon Nanotubes ◽  
Single Molecule ◽  
Simulation Study ◽  
Density Functional ◽  
Local Density ◽  
Functional Theory ◽  
Biomolecular Sensing ◽  
The Density Functional Theory ◽  
Target Molecules ◽  
Non Equilibrium Green’S Function

A simulation study using molecular dynamics and the density-functional-theory/non-equilibrium-Green's-function approach has been carried out to investigate the potential of carbon nanotubes (CNT) as molecular-scale biosensors. Single molecules of each of two amino acids (isoleucine and asparagine) were used as the target molecules in two separate simulations. The results show a significant suppression of the local density of states (LDOS) in both cases, with a distinct response for each molecule. This is promising for the prospect of CNT-based single-molecule sensors that might depend on the LDOS, e.g., devices that respond to changes in either conductance or electroluminescence.

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