Abstract
Substantial dipoles are formed at interfaces between metals and organic molecules, even in case of relatively weak interactions. We monitor interface dipoles by first-principles calculations of work function changes caused by adsorption of perylene and 3,4,9,10-perylene-tetra-carboxylic-dianhydride monolayers. These changes are the result of two competing effects. Pauli repulsion pushes electrons into the surface, which decreases the work function. If the metal work function is sufficiently low, electrons are donated back from the surface to the molecule. In this regime the work function is effectively determined by pinning of the Fermi level at a molecular energy level.
| Original language | English |
|---|---|
| Pages (from-to) | 9974-9977 |
| Number of pages | 4 |
| Journal | Journal of Physical Chemistry C |
| Volume | 113 |
| Issue number | 23 |
| DOIs | |
| Publication status | Published - 11 Jun 2009 |
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Work function pinning at metal-organic interfaces. / Rusu, P. C.; Giovannetti, G.; Weijtens, C.; Coehoorn, R.; Brocks, G.
In: Journal of Physical Chemistry C, Vol. 113, No. 23, 11.06.2009, p. 9974-9977.Research output: Contribution to journal › Article › Academic › peer-review
TY - JOUR
T1 - Work function pinning at metal-organic interfaces
AU - Rusu, P. C.
AU - Giovannetti, G.
AU - Weijtens, C.
AU - Coehoorn, R.
AU - Brocks, G.
PY - 2009/6/11
Y1 - 2009/6/11
N2 - Substantial dipoles are formed at interfaces between metals and organic molecules, even in case of relatively weak interactions. We monitor interface dipoles by first-principles calculations of work function changes caused by adsorption of perylene and 3,4,9,10-perylene-tetra-carboxylic-dianhydride monolayers. These changes are the result of two competing effects. Pauli repulsion pushes electrons into the surface, which decreases the work function. If the metal work function is sufficiently low, electrons are donated back from the surface to the molecule. In this regime the work function is effectively determined by pinning of the Fermi level at a molecular energy level.
AB - Substantial dipoles are formed at interfaces between metals and organic molecules, even in case of relatively weak interactions. We monitor interface dipoles by first-principles calculations of work function changes caused by adsorption of perylene and 3,4,9,10-perylene-tetra-carboxylic-dianhydride monolayers. These changes are the result of two competing effects. Pauli repulsion pushes electrons into the surface, which decreases the work function. If the metal work function is sufficiently low, electrons are donated back from the surface to the molecule. In this regime the work function is effectively determined by pinning of the Fermi level at a molecular energy level.
UR - http://www.scopus.com/inward/record.url?scp=67650002209&partnerID=8YFLogxK
U2 - 10.1021/jp902905y
DO - 10.1021/jp902905y
M3 - Article
AN - SCOPUS:67650002209
VL - 113
SP - 9974
EP - 9977
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7455
IS - 23
ER -