Understanding and Predicting the Formation of Synthetic 2D Materials: From Molecules to Materials Morphologies (C04)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces ; Synthesis and Properties of Functional Materials
• Term: since 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 417590517

Cuniberti’s group will study the formation of 2D structures starting from chemical precursors. The theoretical analysis is based on a combination of DFT, 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, STM images will be calculated beyond the Tersoff-Hamann approach via a non-equilibrium Green function formalism.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1415: Chemistry of Synthetic Two-Dimensional Materials
• Applicant Institution: Technische Universität Dresden
• Project Head: Professor Dr. Gianaurelio Cuniberti