These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
Efficient Hierarchical Models for Reactivity of Organic Layers on Semiconductor Surfaces
preprintsubmitted 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.
SFB 1083: Structure and Dynamics of Internal Interfaces
Deutsche ForschungsgemeinschaftFind out more...