Materials theory of halide perovskite
Shuxia Tao a
a Eindhoven University of Technology, Department of Applied Physics, 5600MB, Eindhoven, Netherlands
NIPHO25
Proceedings of International Conference on Perovskite Thin Film Photovoltaics and Perovskite Photonics and Optoelectronics (NIPHO25)
Cagliari, Italy, 2025 June 9th - 10th
Organizers: Giulia Grancini, Daniela Marongiu and Aldo Di Carlo
Invited Speaker, Shuxia Tao, presentation 034
Publication date: 24th April 2025

Halide perovskites have emerged as a versatile class of materials in optoelectronics and quantum materials research, owing to their exceptional tunability and rich interplay of photonic, electronic, spin, and lattice degrees of freedom. Their chemical flexibility enables the design of tailored interactions across a broad range of applications, from solar cells to spintronic devices. My team integrates first-principles approaches—including density functional theory, tight-binding models, and machine learning–accelerated molecular dynamics—to investigate the intricate structure-property relationships that govern perovskite behavior.

A major focus of our work lies in understanding and controlling defect chemistry, a key factor affecting the efficiency and long-term stability of perovskite solar cells. Through detailed electronic structure analysis and predictive modeling, we identify defect pathways and propose mitigation strategies, including compositional engineering and surface passivation techniques.

In parallel, we are advancing a novel research direction into the chirality of hybrid perovskites. By incorporating chiral organic ligands, we investigate how structural asymmetry can induce unique spin-dependent phenomena, such as chiral-induced spin selectivity (CISS), and enhance chiroptical responses. These effects open promising avenues for next-generation devices, including spin-polarized light-emitting diodes (spin-LEDs) and chiral photodetectors.

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