Materials theory of halide perovskites
Shuxia Tao a
a Computational Materials Physics, Applied Physics, Eindhoven University of Technology, the Netherlands.
Proceedings of MATSUS Fall 2025 Conference (MATSUSFall25)
A.1. Halide Perovskites - Properties, Synthesis and Advanced Characterization - #PeroProp
València, Spain, 2025 October 20th - 24th
Organizers: Kunal Datta and Selina Olthof
Invited Speaker, Shuxia Tao, presentation 041
Publication date: 17th July 2025

Halide perovskites are a uniquely versatile class of materials, exhibiting highly tunable photonic, electronic, and spin-dependent properties. Their soft, ionically conductive lattice and broad chemical flexibility allow for precise control over structure and composition, making them promising candidates for applications ranging from solar energy conversion and light-emitting devices to spintronics and quantum information technologies. These materials offer a compelling platform for designing multifunctional, adaptive interfaces, and for integrating advanced physical phenomena into scalable device architectures.

Our group combines first-principles simulations, data-driven modeling, and machine learning to unravel the fundamental structure–property relationships that govern performance, instability, and emergent phenomena in halide perovskites. A major research thrust is the chemistry and dynamics of point defects, which are central to charge recombination, ion migration, and long-term degradation. We investigate defect formation energies, migration barriers, and electrostatic interactions under realistic conditions, and develop mitigation strategies including compositional engineering, strain modulation, and surface passivation.

In parallel, we explore the growing frontier of chiral hybrid perovskites, where the incorporation of chiral organic ligands breaks inversion symmetry and enables spin-selective charge transport via the chiral-induced spin selectivity (CISS) effect. We examine how chirality, spin–orbit coupling, and lattice dynamics together shape chiroptical responses, opening new directions for spin-optoelectronic devices, polarized light detection, and quantum spin filtering.

Together, our work aims to establish a unified, multiscale framework for understanding and engineering halide perovskites as intelligent materials — where light, charge, spin, and lattice degrees of freedom can be co-optimized for next-generation optoelectronic and quantum technologies.

 

 

© FUNDACIO DE LA COMUNITAT VALENCIANA SCITO
We use our own and third party cookies for analysing and measuring usage of our website to improve our services. If you continue browsing, we consider accepting its use. You can check our Cookies Policy in which you will also find how to configure your web browser for the use of cookies. More info