Computational Prediction of Structural, Electronic, and Optical Properties of Organic-Inorganic Hybrid Materials for Lighting Applications

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Crystalline organic-inorganic hybrid perovskites allow to intertwine the properties of organic and inorganic molecules at the nanoscale with ideally exact control over the atomic structure formed. Thus, they offer a wide range of opportunities to find completely new materials with highly tunable properties. The aim of this work is to predict the possible existence of new two-dimensional hybrid organic-anorganic perovskites for light emitting device (LED) application and their excitonic and optical properties. Hence, a crystal structure prediction method for organic-inorganic hybrid perovskite materials will be developed, based on a genetic algorithm to explore the molecular configuration space. To lower the computational cost of the prediction method, a force field (the Universal Force Field) will be expanded to allow the description of two-dimensional organic-inorganic hybrid perovskites. The reliability of the prediction method will be tested with compounds whose crystal structure is already known. The electronic structure of conformers suggested by the prediction method will be investigated using hybrid functionals in the framework of density functional theory to determine their suitability as LEDs. Towards the end of the project, a model for the interaction of excitons and lattice vibrations in organic crystals will be adapted to describe excitonic effects and emission spectra in two-dimensional organic-inorganic hybrid perovskites.Both the force field and the CSPM will be applicable beyond the scope of this project to investigate and screen for new organic-inorganic hybrid perovskites and their optoexcitonic properties, e.g. for other LEDs beyond the molecules sampled in the proposed work or for photovoltaic application.