Contacts:
Piotr de Silva (pdes@dtu.dk)
Background: One of the great societal challenges of today is to meet the growing demand for clean energy. This can only be achieved if we can come up with novel solutions for energy storage and conversion that are cheap, efficient and benign for the environment. The use of organic materials appears to be an attractive and viable path towards this goal. Such materials are used in various devices, for example photovoltaic cells, light-emitting diodes, batteries, transistors and sensors. However, further development is needed to improve their efficiency and long-term stability. Computational modelling has proven to be an invaluable tool for design and characterization of materials. Simulations are used to understand fundamental physical processes as well as to screen for new materials with desired properties.
Project 1: Modelling of conducting redox polymers (CRP) for organic batteries
In this project, you will employ state-of-the-art computational tools to better understand properties of CRPs containing quinones as redox active centers. Your project can focus on one of two problems
- Molecular dynamics simulations and characterization of morphologies of disordered polymer materials
- Quantum mechanical calculations of energetic parameters of conducting redox polymers with focus of their charge transport properties
Project 2: Modelling of molecular emitters for organic light emitting diodes (OLEDs)
In this project, you will use advanced simulations to understand the electronic structure and resulting photophysical behavior of organic emitters based on the thermally activated delayed fluorescence (TADF) mechanism. The ultimate goal is in silico design of a novel emitter with improved efficiency.
In either of the projects you will have a chance to become familiar with the use of high-performance computing infrastructure and learn how atomistic simulations based on basic laws of physics can help to address some of the most pressing societal challenges.