Modulation of electrical conduction through individual molecules on silicon by the electrostatic fields of nearby polar molecules: Theory and experiment

Physical Review B - Condensed Matter and Materials Physics

Volumn 80, Issue 3, 2009, Pages

  Kirczenow, George ^a,b   Piva, Paul G ^c,d   Wolkow, Robert A ^b,c  

^a SIMON FRASER UNIVERSITY   (Canada)

^b CANADIAN INSTITUTE FOR ADVANCED RESEARCH   (Canada)

^c NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^d UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 69549091776     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.035309     Document Type: Article

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67. The very strong current contrast in curves E and H of Fig. 6 between the OCH3 -styrene chain and all or part of the CF3 -styrene chain is due in part to the resonant electron transmission through molecules via the molecular LUMO states of the CF3 -styrene being much stronger than the tunneling mechanism responsible for electron transmission through the OCH3 -styrene molecules. Furthermore, due to the differing electrostatic dipoles of the CF3 -styrene and OCH3 -styrene molecules the silicon conduction-band edge in the surface silicon layers under the OCH3 -styrene molecules is locally higher than it is under the CF3 -styrene molecules. This tends to weaken the current through the OCH3 -styrene relative to CF3 -styrene in empty-state imaging and thus also contributes to the strong current contrast.
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70. We include 423 Si atoms and 936 other atoms in our density-functional calculations of the electrostatic potentials in the single-triple row CF3 -styrene heterostructure on silicon.