Theoretical calculations of electron transport in molecular junctions: Inflection behavior in Fowler-Nordheim plot and its origin

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 23, 2010, Pages

  Araidai, Masaaki ^a   Tsukada, Masaru ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77956299344     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.235114     Document Type: Article

References (20)

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20. There is a big difference between the calculated and experimental (0.95 ± 0.11 V 4) values of V infl. In this study, we took the HOMO level as the resonant state responsible for tunneling currents. If we take the state originating from the LUMO level by the opposite biases, the calculated value would be about 1.4 V because the resonant LUMO state is positioned at around 1.4 eV above the metal Fermi energy in our calculations. However, the difference remains large. One of the reasons is the poorness of the local-density approximation for the DFT calculations on the metal-molecule contacts. The gap would be close if we use the GW approximation (Ref.) and/or the self-interaction correction.