Current–Voltage Characteristics of the Aziridine-Based Nano-Molecular Wires: a Light-Driven Molecular Switch

doi:10.1088/0256-307X/35/4/048501

Chin. Phys. Lett.

2018, Vol. 35

Issue (4): 048501 DOI: 10.1088/0256-307X/35/4/048501

CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY

Current–Voltage Characteristics of the Aziridine-Based Nano-Molecular Wires: a Light-Driven Molecular Switch

Ayoub Kanaani¹, Mohammad Vakili^2**, Davood Ajloo^1**, Mehdi Nekoei³

¹School of Chemistry, Damghan University, Damghan 36716-41167, Iran
²Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad 91775-1436, Iran
³Department of Chemistry, Shahrood Branch, Islamic Azad University, Shahrood, Iran

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Ayoub Kanaani, Mohammad Vakili, Davood Ajloo et al 2018 Chin. Phys. Lett. 35 048501

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Abstract Using nonequilibrium Green's function formalism combined first-principles density functional theory, we analyze the transport properties of a 4,4-dimethyl-6-(4-nitrophenyl)-2-phenyl-3,5-diaza-bicyclo[3.1.0]hex-2-ene molecular optical switch. The title molecule can convert between closed and open forms by visible or ultraviolet irradiation. The $I$–$V$ characteristics, differential conductance, on-off ratio, electronic transmission coefficients, spatial distribution of molecular projected self-consistent Hamiltonian orbitals, HOMO-LUMO gaps, effect of electrode materials $Y$(111) ($Y=$Au, Ag and Pt) on electronic transport and different molecular geometries corresponding to the closed and open forms through the molecular device are discussed in detail. Based on the results, as soon as possible the open form translates to the closed form, and there is a switch from the ON state to the OFF state (low resistance switches to high resistance). Theoretical results show that the donor/acceptor substituent plays an important role in the electronic transport of molecular devices. The switching performance can be improved to some extent through suitable donor and acceptor substituents.

Received: 18 December 2017 Published: 13 March 2018

PACS:	85.65.+h	(Molecular electronic devices)
	31.15.A-	(Ab initio calculations)
	73.23.-b	(Electronic transport in mesoscopic systems)

Fund: Supported by the Damghan University, the Ferdowsi University of Mashhad and the Islamic Azad University of Shahrood.

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https://cpl.iphy.ac.cn/10.1088/0256-307X/35/4/048501 OR https://cpl.iphy.ac.cn/Y2018/V35/I4/048501

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	Ayoub Kanaani
	Mohammad Vakili
	Davood Ajloo
	Mehdi Nekoei

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