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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology

Thursday, 12 February 2009
(at 13:00 in room 115, Hallwachsstr. 3)
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Metal/Organic Interfaces from First Principles

Georg Heimel

Institute of Physics
Humboldt University Berlin

The electronic structure at the interface between organic molecules and inorganic matter, metals in particular, plays a crucial role for numerous applications. In, e.g., organic and molecular electronics, the alignment of the molecular levels with the metal Fermi energy as well as the modification of the metal work function upon chemi- or physisorption of organic molecules are crucial parameters for device performance and functionality. Fundamental insight into the microscopic processes governing the interfacial electronic structure can be obtained from first-principles studies based on density-functional theory. First, some examples for its applicability to predict experimentally observable quantities are given and, subsequently, the interface between noble metal substrates and chemisorbed self-assembled monolayers of (dipolar) organic molecules is discussed. Analysis of interfacial charge transfer together with electrostatic considerations allows establishing a comprehensive picture for the adsorbate-induced work-function modification of metals, the mutual alignment of the energy levels at the metal/organic interface, and the relation between these two aspects. Finally, a brief account on the impact of out findings on ballistic electron transport through individual molecules will be given together with an outlook towards applications in molecular electronic devices.

Brief Bio:

Dr. Georg Heimel received both his Diploma and PhD degree from the Institute of Solid State Physics of the Graz University of Technology in Graz, Austria, where he worked on the structural, optical, and electronic properties of organic semiconductors. Funded first by an Erwin-Schroedinger Fellowship of the Austrian Science Foundation (FWF) and then through a Marie-Curie Fellowship of the European Commission, he spent several years in the US as a postdoctoral fellow, first at the School of Chemistry and Biochemistry of the Georgia Institute of Technology in Atlanta, Georgia, and later at the Department of Materials Science and Engineering of the Massachusetts Institute of Technology in Cambridge, Massachusetts. Since early 2008, he is now at the Institut fuer Physik of the Humboldt-Universitaet zu Berlin, where his work revolves around the quantum-mechanical description of interfacial phenomena in organic and molecular electronics.

slides (pdf)

Invited by G. Cuniberti (nanoSeminar)

last modified: 2021.10.21 Thu
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