A8 – Computer-aided design of mixed-dimensional hetero structure to steer mid-gap-states and improved optical nonlinearities of second order

This project aims to develop an efficient, data-driven computational approach to design mixed-dimensional heterostructures for tailored nonlinear optical (NLO) properties at the atomic scale.

To this end, state-of-the-art ab initio calculations for the building blocks will be supplemented by implicit models to account for the effects of the environment. We will use high-throughput screening to analyze rylene dyes on 2D materials to create design rules for mid-gap state engineering and enhanced second-order NLO response. The ultrafast nonlinear response of selected systems is computed using real-time time-dependent density-functional theory, focusing on achieving strong transition-dipole moments and tunable emission.