Chemical Physics Letters, ( ISI ), Volume (686), No (1), Year (2017-10) , Pages (140-147)

Title : ( A first-principles study of aryloxyanthraquinone-based optical molecular switch )

Authors: Mohamad Vakili , A. Sobhkhizi , Vahidreza Darugar , A. Kanaani , D. Ajloo ,

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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 corresponding to both forms. The physical behavior of conductance interpret in terms of the HOMO–LUMO gap, the effective conjugation lengths, and size of the frontier molecular orbitals. Our results show, current through the ana form is higher than that the trans form.


, Nano, electronic device; Electronic transport; Non, equilibrium Green’s function; Aryloxyanthraquinone
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author = {Vakili, Mohamad and A. Sobhkhizi and Darugar, Vahidreza and A. Kanaani and D. Ajloo},
title = {A first-principles study of aryloxyanthraquinone-based optical molecular switch},
journal = {Chemical Physics Letters},
year = {2017},
volume = {686},
number = {1},
month = {October},
issn = {0009-2614},
pages = {140--147},
numpages = {7},
keywords = {Nano-electronic device; Electronic transport; Non-equilibrium Green’s function; Aryloxyanthraquinone},


%0 Journal Article
%T A first-principles study of aryloxyanthraquinone-based optical molecular switch
%A Vakili, Mohamad
%A A. Sobhkhizi
%A Darugar, Vahidreza
%A A. Kanaani
%A D. Ajloo
%J Chemical Physics Letters
%@ 0009-2614
%D 2017