Layered and Low-Dimensional Halide Perovskites: Electronic Structure, Optical Properties and Charge Carrier Mobilities from First-Principles.

Ab initio calculations are becoming more and more efficient and have emerged as an indispensable tool to characterize and understand these complex systems. In particular, for halide perovskites and perovskite-like compounds, over the last decade, such computational approaches have been extensively employed and successfully unveiled the underlying atomic-scale physical mechanisms of these exciting materials. In this talk, I will overview our most recent results on prototypical structure of layered halide perovskites, vacancy ordered double perovskites, and low dimensional halide perovskite-like materials. I will present the key details of their electronic structure for each type of system that define their experimentally observed optical properties and achieved performances [1,2,3]. In the last part of my talk, I will show our latest findings on the effects of structural dimensionality on the charge carrier transport properties when comparing three-dimensional ABX₃ and layered halide perovskites.<br/><br/><b>References</b><br/>[1] ACS Materials Letters 5 (1), 52-59 (2023)<br/>[2] Chemistry of Materials 34 (21), 9685-9698 (2022)<br/>[3] Solar RRL, 2200718 (2022)