Proceedings of MATSUS Fall 2024 Conference (MATSUSFall24)
DOI: https://doi.org/10.29363/nanoge.matsusfall.2024.231
Publication date: 28th August 2024
Accelerated materials designing for light emission applications are in high demand. However, complex and interdependent structure-property-performance relations strongly limit the directed search and discovery of efficient materials. To tackle these challenges, we apply cutting-edge computational simulations that are invaluable for understanding and manipulating the functionalities and performances of a wide range of energy materials. In this talk, first I will discuss the details of charge carrier dynamics and recombination processes in layered metal halide perovskites that are leading contenders for next-generation optoelectronic devices. Using non-adiabatic molecular dynamics, I will illustrate the complex influences of dynamic structures on the excited-state carrier dynamics that strongly impact the optoelectronic performances of these materials.[1-4] Following that, my talk will focus on data-driven approaches that substantially accelerate the materials selection process for excellent emitting layered halide perovskites.[5] We will illustrate the significant influences of spacer inorganic cations on the carrier transport and recombination processes in these materials.
References:
1. Nayak et al. J. Mater. Chem. C, 2023, 11, 3521
2. Ghosh et al. J. Mater. Chem. C, 2022, 10, 9563
3. Ghosh et al. J. Mater. Chem. A 2020, 8, 22009
4. Ghosh et al. J. Phys. Chem. Lett, 2020, 11, 2955
5. Bhatt et al. Submitted, 2024