Volume 65, Number 6, March 2004
|Page(s)||802 - 808|
|Section||Condensed matter: electronic structure, electrical, magnetic, and optical properties|
|Published online||01 March 2004|
Dipole formation at metal/PTCDA interfaces: Role of the Charge Neutrality Level
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
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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