Materials Theory of Halide Perovskites: Insights from Atomistic and Molecular Modeling
Shuxia Tao a
a Computational Materials Physics, Applied Physics, Eindhoven University of Technology, the Netherlands.
Invited Speaker Session, Shuxia Tao, presentation 026
Publication date: 6th February 2024

Metal halide perovskites, notable for their unique properties, have gained attention for optoelectronic applications including solar cells, LEDs, and photodetectors. Our research employs a blend of computational techniques, encompassing electronic structure calculations (DFT and tight binding) and reactive molecular dynamics simulations, to explore the electronic and dynamical properties of halide perovskites. 

A key focus is defect analysis in these perovskites, essential for enhancing solar cell device efficiency and longevity. We investigate electronic energy levels and dynamic properties, identifying defects causing recombination losses and chemical degradation, and develop mitigation strategies through composition engineering, passivation, and film quality optimization. 

Our second focus delves into the chirality of perovskites, where we introduce chiral organic ligands to induce unique properties like chiral-induced spin selectivity and chiroptical activity. Using first-principles methods, we calculate circular dichroism and electron/spin transport, especially under varying temperatures. This research aims to identify structural features affecting optoelectronic responses, guiding the design of novel chiral perovskites for advanced optoelectronics, such as spin LEDs and chiral photodetectors.

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