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TDAE chemisorbed on...
TDAE chemisorbed on gold
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- Unge, Mikael (author)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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- Stafström, Sven (author)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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- Böhlin, Johan (author)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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(creator_code:org_t)
- 2008-07-08
- 2008
- English.
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In: Journal of Physics. - Bristol, United Kingdom : Institute of Physics Publishing (IOPP). - 0953-8984 .- 1361-648X. ; 20:31
- Related links:
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http://urn.kb.se/res...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- DFT calculations on tetrakis(dimethylamino)ethylene (TDAE) interacting with a gold surface have been performed. A monolayer of TDAE deposited on a gold surface creates an interface dipole, which decreases the barrier for electron injection from a gold contact into an (organic) electroactive material. This was studied by simulating the complex in two different ways, using a slab model and using a gold cluster surface. These approaches are shown to be complementary: the cluster results apply to the situation of isolated molecules and the slab results describe the case of interacting TDAE molecules on the gold surface. We found that there is a transfer of around one electronic charge per TDAE to the gold in the limit of non-interacting TDAE molecules. This charge transfer results in the formation of an interface dipole and a corresponding lowering of the work function of the surface. The lowering of the work function increases with increasing coverage and is as large as 2.4 eV for a monolayer of TDAE on gold. Due to depolarization effects, the charge transfer in this state is reduced to 0.56 times the electronic charge.
Keyword
- TECHNOLOGY
- TEKNIKVETENSKAP
Publication and Content Type
- ref (subject category)
- art (subject category)
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