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O: Fachverband Oberflächenphysik

O 48: Focus Session: Semiconductor Surface Chemistry – from Reaction Mechanisms to Well-Ordered Interfaces I

O 48.5: Talk

Wednesday, March 29, 2023, 12:00–12:15, GER 38

Towards Ab Initio Design of Internal Interfaces - The Adsorption of Cyclooctyne on Semiconductor Surfaces — •Hendrik Weiske and Ralf Tonner-Zech — Universität Leipzig, Germany

Modern Society is massively influenced by technological progress, specifically the development of the electronics industry. The controlled functionalization of semiconductor interfaces with organic molecules offers new possibilities to advance the application range of classical semiconductors. The chemoselective attachment of multifunctional organic molecules is the first step in forming well-defined organic/semiconductor interfaces.
Previously, we investigated the functionalization of Si(001) surfaces extensively [1,2]. This research focussed on bifunctional cyclooctyne, which attaches to Si(001) via its strained triple bond. This work is extended here to various semiconducting substrates, such as Ge(001), to predict new and promising interfaces. The reactivity and fundamental bonding interactions are studied using various computational methods, such as the pEDA, AIMD, and NEB.
We acknowledge funding from the DFG via SFB1083.