Electrode–Molecule Interface Effects on Molecular Conductance

Author

Tarakeshwar, P. ; Palacios, J.J. ; Kim, Dae M.

Author_Institution

Sch. of Comput. Sci., Korea Inst. for Adv. Study, Seoul

Volume

8

Issue

1

fYear

2009

Firstpage

16

Lastpage

21

Abstract

The interaction of an organic molecule with metal electrodes possessing various work functions and atomic species is investigated by ab initio calculations. The results indicate that the chemical nature of the atomic species of the electrode and interface geometry elicit significant changes in both the physical structure and electronic properties at distances as great as 1 nm from the interface. Also, the metal electrodes having similar work functions contacting the same molecule give rise to different transmission profiles, thereby leading to widely varying I-V characteristics.

Keywords

ab initio calculations; electrodes; electronic structure; gold; interface structure; metal-insulator boundaries; molecular electronics; organic compounds; palladium; work function; Au; I-V characteristics; Pd; ab initio calculations; electrode-molecule interface effects; electronic properties; gold contacted molecules; interface geometry; metal electrodes; molecular conductance; organic molecule; palladium-contacted molecules; transmission profiles; work functions; Interface phenomena; Schottky contacts; molecular electronics; quantum wires;

fLanguage

English

Journal_Title

Nanotechnology, IEEE Transactions on

Publisher

ieee

ISSN

1536-125X

Type

jour

DOI

10.1109/TNANO.2008.2005306

Filename

4610966