First-principle study on the conductance performance of Salicylidene Ethylamine molecular optical switch and its alkyl halide derivatives

Darugar Vahidreza; Vakili Mohammad; Tahriri MaryamBerenji Ali RezaNekoei A-RezaKanaani Ayoub

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First-principle study on the conductance performance of Salicylidene Ethylamine molecular optical switch and its alkyl halide derivatives

机译：First-principle study on the conductance performance of Salicylidene Ethylamine molecular optical switch and its alkyl halide derivatives

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In this research, the electronic transport of Salicylidene Ethylamine (SEA) with and without substituents by nonequilibrium green's function (NEGF) joined with density functional theory (DFT) were studied. UV light can convert these molecular optical switches from enol-imine tautomer to keto-amine tautomer. For this purpose, intramolecular hydrogen bonding (IHB) of SEA and its halogen derivatives (-Cl and -Br) have been studied at the DFT-B3LYP/6-311++G** theoretical level. IHB of target molecules is the most straight resonance-assisted hydrogen bond system in symmetric O-H center dot center dot center dot N and O center dot center dot center dot H-N classes. We obtained some items, including different in structural bond lengths and bond angles, H-bond energies, the effect of electrode surface (Pt, Au, and Ag) and adsorption attachment sites (bridge, hollow, and top), I-V physical appearance, on/off ratios, HOMO-LUMO gaps, and transmittance spectra. The results presented that as the molecular optical switches converted from enol-imine form to keto-amine form (enol-imine -> keto-amine), conductivity changes from off mode (high resistance) to on mode (low resistance). The best switching performance obtained in the silver surface at the hollow site. The on/off ratios clarified that the SEA molecular optical switch is suitable at high voltages. The NEGF joined with DFT calculations showed that substituents -Br and -Cl at X position decreased the switching efficiency. GRAPHICS .

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《Optical and Quantum Electronics》 |2022年第9期|共17页
作者
Darugar Vahidreza; Vakili Mohammad; Tahriri MaryamBerenji Ali RezaNekoei A-RezaKanaani Ayoub;
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作者单位

Ferdowsi Univ Mashhad;

Univ Nahavand;

Univ GonabadShiraz Univ TechnolDamghan Univ;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);
原文格式 PDF
正文语种英语
中图分类光学;
关键词
Salicylidene Ethylamine (SEA); Switching efficiency; Electrical transport; DFT-NEGF; -Br and -Cl derivatives; DENSITY-FUNCTIONAL THEORY; I-V-CHARACTERISTICS; SPECTROSCOPIC INVESTIGATIONS; CARBON NANOTUBES; SCHIFF-BASES; ADSORPTION; SULFUR; DEPENDENCE; CHEMISTRY; NETWORKS;

First-principle study on the conductance performance of Salicylidene Ethylamine molecular optical switch and its alkyl halide derivatives

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