Control of tailored nonlinear optical excitations in functionalized 2D heterostructures (A02)

• Subject Area: Theoretical Condensed Matter Physics ; Optics, Quantum Optics and Physics of Atoms, Molecules and Plasmas
• Term: since 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 398816777

Project A2 will model the non-linear optical properties in van der Waals heterostructures decorated with molecules. Thereby, atomic-scale modifications such as the twist angle between layers, doping, localized defects, symmetry breaking and disorder, or reversible external control, such as strain and electric fields will be in the focus. The structural description of these systems will be approached from two complementary sides, combining accurate methods of quantum chemistry for finite systems (cluster-based) with advanced approaches for crystalline materials. To cope with the increasing complexity of the system, ab initio calculations will be accelerated by combining them with reliable predictions through machine learning.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1375: Nonlinear Optics down to Atomic scales (NOA)
• Applicant Institution: Friedrich-Schiller-Universität Jena
• Project Heads: Professorin Dr. Silvana Botti; Dr. Eva von Domaros, since 7/2023; Professor Dr. Ulf Peschel, until 6/2023