Research Projects

Two-dimensional (2D) layered halide perovskites (LHPs) are a promising class of optoelectronic materials due to their structural diversity, excellent photophysical properties, and superior environmental stability. However, poorly conducting organic layers hinder charge transport across stacking directions, resulting in inferior performance. The Dion-Jacobson (DJ) phase LHPs are an attractive alternative due to their short dicic molecules and reduced spacer layer thickness. This project aims to use state-of-the-art computational methods to strategically design DJ phase LHPs by exploring their dynamic structure-optoelectronic properties relationship. The aim is to enhance structural rigidity, improve material stability, weaken electron-phonon interactions, and mitigate photogenerated charge carrier loss through non-radiative recombination channels. The project will involve in-silico compositional engineering, evaluating tuned optoelectronic properties through density functional theory-based calculations, and studying the impact of spacer cations on their static and dynamic optoelectronic properties. The focus is on downselecting spacer cations that construct the most rigid LHPs and prolong carrier lifetime by suppressing dynamic electron-phonon interactions. Finally, the project will modify the chemical structure of selected spacers to stiffen the overall structure further. The proposed approaches include partially fluorinating and increasing the number of fused aromatic rings in spacers. The computational insights will provide vital information on the optoelectronic properties, including charge carrier dynamics, of these modified LHPs.