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

The Journal of Chemical Physics
Sherif Abdulkader TawfikC Stampfl

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.

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Sep 11, 2003·Chemical Reviews·Robert M Metzger
Aug 11, 2005·Physical Review Letters·Jin ZhaoQingshi Zhu
Jan 25, 2013·The Journal of Chemical Physics·Haiqing WanGuanghui Zhou
Dec 24, 2013·The Journal of Chemical Physics·G GérantonF Evers
Feb 14, 2015·Physical Chemistry Chemical Physics : PCCP·Sherif Abdulkader TawfikC Stampfl
Nov 18, 2015·Journal of Chemical Theory and Computation·Sherif Abdulkader TawfikC Stampfl

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Citations

May 2, 2017·The Journal of Physical Chemistry Letters·Sherif Abdulkader TawfikC Stampfl
Jul 19, 2016·Physical Chemistry Chemical Physics : PCCP·Sherif Abdulkader TawfikC Stampfl
Dec 12, 2017·The Journal of Physical Chemistry Letters·Guo-Zhu ZhuLai-Sheng Wang

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