Halide perovskites, a novel class of semiconductors, caused a stir in the field of optoelectronics because of their exceptional performance in efficient and low-cost solar cells. They are typically synthesized via a facile solution-based process, offering wide tunability in compositions and dimensions. However, the very properties that render them so attractive also make controlling the microstructure and the quality of the films challenging. More importantly, the stability issues, the major obstacle for large-scale deployment, are highly sensitive to the atomistic details of the microstructure.
To tackle this challenge, we are looking for three PhD candidates, who will focus on the development of a bottom-up multiscale computational framework that combines atomistic quantum mechanical calculations, reactive molecular simulations and advanced rare event algorithms. This new approach will allow full spatiotemporal understanding of each step during perovskite nucleation and crystal growth. The research effort will contribute to perfecting perovskites by designing processing parameters and thereby speeding up their large-scale applications.
The three 4 year PhD positions will be embedded in the group of MSM (Materials Simulations and Modelling, www.tue.nl/msm
). The candidates will actively collaborate with a large network of computational experts in theoretical chemistry and molecular modelling (within and outside of MSM) and experimental researchers in the field of perovskite optoelectronics worldwide.