Issue |
Europhys. Lett.
Volume 65, Number 6, March 2004
|
|
---|---|---|
Page(s) | 802 - 808 | |
Section | Condensed matter: electronic structure, electrical, magnetic, and optical properties | |
DOI | https://doi.org/10.1209/epl/i2003-10131-2 | |
Published online | 01 March 2004 |
Dipole formation at metal/PTCDA interfaces: Role of the Charge Neutrality Level
1
Departamento de Física Teórica de la Materia Condensada Universidad Autónoma de Madrid - E-28049 Madrid, Spain
2
Department of Electrical Engineering, Princeton University Princeton, NJ 08544, USA
Received:
10
June
2003
Accepted:
22
January
2004
The formation of a metal/PTCDA (3, 4, 9, 10-perylenetetracarboxylic
dianhydride) interface barrier is
analyzed using weak-chemisorption theory. The electronic
structure of the uncoupled PTCDA molecule and of the metal
surface is calculated. Then, the induced density of interface
states is obtained as a function of these two electronic
structures and the interaction between both systems. This induced
density of states is found to be large enough (even if the
metal/PTCDA interaction is weak) for the definition of a Charge
Neutrality Level for PTCDA, located 2.45 above the highest
occupied molecular orbital. We conclude that the metal/PTCDA
interface molecular level alignment is due to the electrostatic
dipole created by the charge transfer between the two solids.
PACS: 71.20.Rv – Polymers and organic compounds / 68.43.Bc – Ab initio calculations of adsorbate structure and reactions / 73.30.+y – Surface double layers, Schottky barriers, and work functions
© EDP Sciences, 2004
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