First-principles study on photoswitching behavior and negative differential resistance in single molecule junction

2017 ◽  
Vol 1115 ◽  
pp. 185-189 ◽  
Author(s):  
Baoan Bian ◽  
Yapeng Zheng ◽  
Peipei Yuan ◽  
Bin Liao ◽  
Wei Chen ◽  
...  
Keyword(s):  
Single Molecule ◽  
First Principles ◽  
Negative Differential Resistance ◽  
Differential Resistance ◽  
First Principles Study ◽  
Molecule Junction ◽  
Single Molecule Junction

Negative differential resistance in “sulflower”-based molecular junction predicted by first-principles study

2021 ◽  
pp. 2150167
Author(s):  
Ji-Mei Shen ◽  
Jing Liu
Keyword(s):  
First Principles ◽  
Coulomb Blockade ◽  
Negative Differential Resistance ◽  
Local Density ◽  
Differential Resistance ◽  
Differential Conductance ◽  
First Principles Study ◽  
Current Voltage ◽  
Potential Applications ◽  
Current Voltage Characteristics

The electronic transport behavior of a sulflower molecule sandwiched between metal leads by S atom connecting apex Au or Ag atoms was investigated using a first-principles study by current-voltage characteristics, transmission spectrum and local density of states. Negative differential resistance (NDR) effect which originates from Coulomb blockade driven by bias was obtained. We also found that the differential conductance can be modulated by the metal leads with different work functions, which promise the potential applications in molecular devices in the future.

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.

Sign in / Sign up

Export Citation Format

Share Document