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Simulating tilt of molecules in organic-inorganic interfaces
11:15 - 12:15 Wednesday 05 May 2021
Predicting the structure and properties of organic-inorganic interfaces is of key importance in the design of organic semiconductor devices, such as OLEDs and organic solar cells. Thus, a lot of effort is spent on creating algorithms that can find energetically favorable configurations of such interfaces.
To evaluate how a molecule will adsorb to a substrate, the molecule’s adsorption energy needs to be mapped as a function of its orientation with respect to the substrate. Previous research has focused on a molecule’s position, rotation, and adsorption height. This research adds to this by including the molecule’s tilt out of the interface plane.
The evaluation of this search space involves excessive computing costs if done purely with Density Functional Theory (DFT). Thus, only carefully selected points are evaluated with DFT, and fed to a machine learning algorithm, that can then predict the adsorption energy in the full search space.
Local minima and their respective barriers are then distilled from this data to determine the most favorable structures.
This work flow will be demonstrated with the Pyridine/Cu(111) system.