A first-principles study of aryloxyanthraquinone-based optical molecular switch

@article{Vakili2017AFS,
  title={A first-principles study of aryloxyanthraquinone-based optical molecular switch},
  author={Mohamad Vakili and Alireza Sobhkhizi and Vahidreza Darugar and Ayoub Kanaani and Davood Ajloo},
  journal={Chemical Physics Letters},
  year={2017},
  volume={686},
  pages={140-147}
}
Abstract We study the transport properties of 4-((9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy) benzaldehyde molecular optical switch by the first-principles calculations. Our molecule can reversibly switch between trans and ana forms by visible or UV irradiation. We studied many properties such as, I–V characteristics, the effect of electrode materials on electronic transport properties, on–off ratio and spatial distribution of molecular projected self-consistent Hamiltonian orbitals… Expand
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References

SHOWING 1-10 OF 53 REFERENCES
Ab initio investigation of the I-V characteristics of the phenoxynaphthacenequinone-based optical molecular switch
Abstract By applying non-equilibrium Green's function formalism combined with first-principles density functional theory, we investigate the electron transport properties of theExpand
First-principles study of phenyl ethylene oligomers as current-switch
Abstract 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 switchExpand
A possible anthracene-based optical molecular switch driven by a reversible photodimerization reaction
By applying nonequilibrium Green’s function formalism combined with first-principles density functional theory, we investigate the electronic transport properties of an anthracene-based opticalExpand
First-principles studies on switching properties of azobenzene based molecular device
Abstract The switching behavior of cis and trans -azobenzene molecular device is studied using DFT method in combination with non-equilibrium Green’s function. The peak maximum is found to be more inExpand
Synthesis and properties of an anthraquinone-based redox switch for molecular electronics.
TLDR
A model anthraquinone system, substituted with tert-butylthio groups, can be reversibly switched electrochemically from cross conjugation to linear conjugated (high conductance "on") via two-electron reduction/oxidation reactions. Expand
Synthesis, spectroscopic investigations, and computational study of 4-((9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy)-3-methoxybenzaldehyde
Abstract4-((9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy)-3-methoxybenzaldehyde has been synthesized in an attempt to obtain a new photochromic compound. The optimized molecular structure, moleExpand
Coherent electron transport through an azobenzene molecule: a light-driven molecular switch.
TLDR
A first-principles computational approach is applied to study a light-sensitive molecular switch that can convert between a trans and a cis configuration upon photoexcitation and finds that the conductance of the two isomers varies dramatically. Expand
Conductance switching in diarylethenes bridging carbon nanotubes.
TLDR
Analysis of photoswitching of diarylethene derivative molecules bridging carbon nanotube (CNT) contacts indicates that multiple bridging molecules can interact coherently, resulting in energy splitting, shifting, and interference that cause a nonlinear change in conductance with increasing numbers of molecules. Expand
Effect of electrode materials on transport properties of asymmetric biphenyl molecular junctions
Abstract We analyze the effect of electrode materials Y (Y=Ag, Cu, and Pt) on electronic transport properties of asymmetric biphenyl molecular junctions using first-principles calculations. ToExpand
Photoswitching of Conductivity through a Diarylperfluorocyclopentene Nanowire
The optical photoswitching of conductivity of a diarylperfluorocyclopentene nanowire is investigated using Green's function method combined with density functional theory. A model closer to the realExpand
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