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NEGF-DFT Study on Tuning Electrical Conductivity of Benzene-1, 4-dithiol

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1TitleTitle of DocumentNEGF-DFT Study on Tuning Electrical Conductivity of Benzene-1, 4-dithiol
2CreatorAuthor's name, affiliation, country AHMED M. EL-NAHAS1*, EL-SAYED R. KHATTAB1, MORAD M. EL-HENDAWY2 and AHMED H. MANGOOD1
1Department of Chemistry, Faculty of Science, El-Menoufia University, Shebin El-Kom, Egypt
2Department of Chemistry, Faculty of Science, Assuit University, New Valley Campus, Egypt
3SubjectDicipline(s) Chemical Science
3SubjectKeywords Benzene-1,4-dithiol, Molecular wire, NEGF-DFT, Transmission spectra, Isomery effect
4DescriptionAbstract In this paper, tuning electrical conductivity of benzene-1,4-dithiol (M0) has been done through sequential substitute of the CH groups by nitrogen atoms in the molecular skeleton of the benzene ring and constitutional isomery. I-V characteristics of seven derivatives of M0 using non-equilibrium Green?s function (NEGF) approach combined with density functional theory (DFT) have been investigated. Our findings have been interpreted in terms of transmission spectra and molecular projected self-consistent Hamiltonian (MPSH). The results obtained show a slight effect on the conductivity at low bias with the insertion of nitrogen atoms in the benzene ring while an increase in the conductivity is observed at high bias. The results also showed that constitutional isomery significantly affects the I-V behavior of the diazabenzenes at all applied voltages, at a given bias the current varies by 30-40%. The data give the following conductivity order: pyrimidine-1,4-dithiolate > pyrazine-1,4-dithiolate > pyridazine-1,4-dithiolate. These findings indicate that the structural factors would be helpful for designing molecular wires for nanoscale applications.
5PublishersOrganizing agency, location WWW Publications, India
6Contributor Sponsor(s) -
7DateDate (YYYY-MM-DD) -
8TypeStatus & genre Peer-reviewed Article
8TypeType
9FormateFile Formate PDF
10IdentifierUniform Resource Identifier Click Here
10IdentifierDigital Object Identifier DOI:10.7598/cst2016.1192
11SourceJournal/conference title; vol., no. (Year)Chemical Science Transactions, Volume  5 , Number  (2), (2016)
12LanuguageEnglish=en en
13RelationSupp.files
14Coverage -
15CopyrightCopyright and permissions
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