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

被引：17

作者：

Vakili, Mohamad ^{[1
]}

Sobhkhizi, Alireza ^{[2
]}

Darugar, Vahidreza ^{[1
]}

Kanaani, Ayoub ^{[3
]}

Ajloo, Davood ^{[3
]}

机构：

[1] Ferdowsi Univ Mashhad, Dept Chem, Mashhad 917751436, Iran

[2] Higher Educ Complex Saravan, Saravan 98155987, Iran

[3] Damghan Univ, Sch Chem, Damghan 36715364, Iran

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 686卷

关键词：

Nano-electronic device; Electronic transport; Non-equilibrium Green's function; Aryloxyanthraquinone; SPECTROSCOPIC INVESTIGATIONS; PHOTOCHROMIC POLYMERS; DIARYLETHENES; GOLD; CONDUCTANCE; ADSORPTION; CHEMISTRY; TRANSPORT; JUNCTIONS; SURFACES;

D O I：

10.1016/j.cplett.2017.08.045

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：140 / 147

页数：8

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