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Efficient Hierarchical Models for Reactivity of Organic Layers on Semiconductor Surfaces

preprint
submitted on 08.12.2020, 09:52 and posted on 09.12.2020, 07:17 by Jan-Niclas Luy, Mahlet Molla, Lisa Pecher, Ralf Tonner
Computational modeling of organic interface formation on semiconductors poses a challenge to a density functional theory-based description due to structural and chemical complexity. A hierarchical approach is presented, where parts of the interface are successively removed in order to increase computational efficiency while maintaining the necessary accuracy. First, a benchmark is performed to probe the validity of this approach for three model reactions and five dispersion corrected density functionals. Reaction energies are generally well reproduced by GGA-type functionals but accurate reaction barriers require the use of hybrid functionals. Best performance is found for the model system that does not explicitly consider the substrate but includes its templating effects. Finally, this efficient model is used to provide coverage dependent adsorption energies and suggest synthetic principles for the prevention of unwanted growth termination reactions for organic layers on semiconductor surfaces.

Funding

SFB 1083:  Structure and Dynamics of Internal Interfaces

Deutsche Forschungsgemeinschaft

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History

Email Address of Submitting Author

Jan-Niclas.Luy@uni-leipzig.de

Institution

Philipps Universität Marburg

Country

Germany

ORCID For Submitting Author

0000-0002-0552-5223

Declaration of Conflict of Interest

no conflict of interest

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