Communication: Electrical rectification of C59N: The role of anchoring and doping sites

Abbas, S, Cui, X, Ringer, S and Stampfl, C 2016, 'Communication: Electrical rectification of C59N: The role of anchoring and doping sites', The Journal of Chemical Physics, vol. 144, no. 2, pp. 1-5.


Document type: Journal Article
Collection: Journal Articles

Title Communication: Electrical rectification of C59N: The role of anchoring and doping sites
Author(s) Abbas, S
Cui, X
Ringer, S
Stampfl, C
Year 2016
Journal name The Journal of Chemical Physics
Volume number 144
Issue number 2
Start page 1
End page 5
Total pages 5
Publisher A I P Publishing
Abstract Based on the nonequilibrium Green's function formalism and density-functional theory, we investigate the onset of electrical rectification in a single C59N molecule in conjunction with gold electrodes. Our calculations reveal that rectification is dependent upon the anchoring of the Au atom on C59N; when the Au electrode is singly bonded to a C atom (labeled here as A), the system does not exhibit rectification, whereas when the electrode is connected to the C-C bridge site between two hexagonal rings (labeled here as B), transmission asymmetry is observed, where the rectification ratio reaches up to 2.62 at ±1 V depending on the N doping site relative to the anchoring site. Our analysis of the transmission mechanism shows that N doping of the B configuration causes rectification because more transmission channels are available for transmission in the B configuration than in the A configuration.
Subject Electronic and Magnetic Properties of Condensed Matter; Superconductivity
Quantum Chemistry
Radiation and Matter
Keyword(s) Graphene-Nanoribbon Heterojunctions
Rectifiers
DOI - identifier 10.1063/1.4940142
Copyright notice © 2016 AIP Publishing LLC
ISSN 1089-7690
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