Subproject C04
Table of contents
2nd Funding Period
Data-Driven Characterization (A)Chiral 2D Polymers
The project aims at better understanding of the relationship between precursor molecules and 2DPs, especially in chiral systems. The mechanistic formation of 2DPs will be first investigated. Then, the project seeks to investigate, in close exchange with experiments, the chiroptical response of chiral 2D COFs in dependence of the specific composition of the (chiral) linkers.
1st Funding Period
Understanding and Predicting the Formation of Synthetic 2D Materials: From Molecules to Materials Morphologies
This project will study the formation of 2D structures starting from chemical precursors. The theoretical analysis is based on a combination of density functional theory (DFT) , molecular dynamics (MD), and kinetic Monte Carlo (kMC) approaches for the calculation of intermolecular interactions and the formation of crystalline 2DMs at interfaces and on substrates. The electro-mechanical properties of 2DMs will be addressed and new organic 2DMs will be designed. In order to facilitate the characterization of 2D structures, scanning tunneling microscopy (STM) images will be calculated beyond the Tersoff-Hamann approach via a non-equilibrium Green function formalism.
Principal investigator
Prof. Dr. Gianaurelio Cuniberti