DOI: https://doi.org/10.29363/nanoge.inform.2019.036
Publication date: 8th January 2019
Hybrid materials open new perspectives towards the design and tailoring of materials with desired features and functions for applications in opto-electronics. From a theory point of view, the ab initio description of organic materials and, in particular, their interfaces to inorganic counterparts remains an exciting though challenging issue. Only having proper theoretical concepts and numerical tools in hand which consistently capture the features of molecular materials, from single molecules to hybrid interfaces, allows for getting insight into the leading excitation processes. As many-body effects play a dominant role forefront methodology, that is capable of reliably predicting the electronic structure and optical excitations, is a must. Theoretical spectroscopy, combining Green-function based methods and density-functional theory provide powerful tools for the in-depth understanding of the response of such materials to excitations by electromagnetic radiation. I’ll discuss recent progress and critical challenges in understanding level alignment and light-matter interaction in selected examples, including organic/inorganic interfaces and hybrid perovskites.
Work supported by the EU project 675867 - INFORM and the Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 182087777 - SFB 951.
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