Atomistic simulations of 3D/2D halide perovskites: the physics of defects, chirality and the chemistry of nucleation and growth
Shuxia Tao a
a 1Materials Simulation and Modelling, Department of Applied Physics, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands
Invited Speaker, Shuxia Tao, presentation 001
DOI: https://doi.org/10.29363/nanoge.nipho.2023.001
Publication date: 3rd April 2023

The field of halide perovskites has been growing rapidly during the last decade and new properties and applications are continuously being discovered. One of the them are the discovery of 2D perovskites. Compared with 3D perovskites, 2D ones exhibits novel defect physics and chiroptical activity and wider tunability in chemical compositions. Such properties can find a plethora of applications, such as quantum computing, light emitting diodes, sensing and spintronics. Despite extensive research have been done, the unusual defect chemistry/physics and the origin of the chiral effect is not yet fully understood. Here, we use a combination of computational tools, ranging from ab-initio electronic structure methods, e.g. DFT and Tight Binding (TB) models with reactive molecular dynamics, to study the relation of these properties to the structures, chemical compositions of the materials. Furthermore, the same sets of tools also provide us insights into the tunability of the lattice dynamics and nucleation and growth conditions of these class of materials. These results do not only contribute to the understanding of the involved chemistry and physics, but they also provide materials design strategy for specific applications.

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