SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 57: Focus Session: Semiconductor Surface Chemistry – from Reaction Mechanisms to Well-Ordered Interfaces II

O 57.3: Topical Talk

Mittwoch, 29. März 2023, 15:45–16:15, GER 38

Semiconductor surface chemistry towards hybrid interfaces with ab initio approaches — •Ralf Tonner-Zech — Universität Leipzig, Leipzig, Germany

Exploiting concepts from molecular chemistry helps to improve our understanding of organic molecules reacting with semiconductor surfaces like silicon or germanium. Electronic structure analysis reveals concepts like Pauli repulsion or nucleophilic substitution reactions. Starting from this, hybrid interfaces can step by step be designed and analysed. The talk will focus on the associated challenges for theory encompassing model building, accuracy, adsorption kinetics and conceptual understanding. Finally, interface design from theory will be outlined.

[1] Pecher, Tonner, WIREs Comput. Mol. Sci. 2019, 9, e1401. [2] Luy, Molla, Pecher, Tonner, J. Comput. Chem. 2021, 42, 827. [3] Glaser, Meinecke, Freund, Langer, Luy, Tonner, Koert, Dürr, Chem.--Eur. J. 2021, 27, 8082.