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Updated: Jun 23, 2026

Influence of Hybrid Perovskite Fabrication Methods on Film Formation, Electronic Structure, and Solar Cell Performance
Published on: February 27, 2017
Variation in the Spin-Splitting Magnitude from Dynamic Structural Distortions in 2D Hybrid Perovskites
Abhilash Patra1, Nima Karimitari1, W Joshua Kennedy2
1Department of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208, United States.
Abstract:
The observation of finite Rashba/Dresselhaus spin splitting in hybrid organic-inorganic halide perovskites (HOIPs) makes them attractive candidates for spintronic and spin-selective applications. However, HOIPs are highly dynamic crystals exhibiting complex octahedral tilting and strong anharmonic distortions. In this work, we investigate how these dynamic distortions influence the calculated spin splitting, ΔE±. Using molecular dynamics simulations with machine-learned interatomic potentials (MLIPs) at T = 300 K, we find that ΔE± can change by up to ±0.11 eV for eight previously studied systems. We then introduce dynamical structural descriptors and apply them to screen 21 experimentally reported non-centrosymmetric HOIPs, predicting significant spin splitting (ΔE± ≥ 0.02 eV) in 12 compounds. For many materials, the maximum ΔE± reached during dynamic fluctuations exceeds that of the time-averaged (experimental) structure. Notably, even systems with ΔE± = 0 in the static structure exhibit finite ΔE± dynamically. These results highlight the importance of dynamic structural effects when considering spin-selective phenomena.
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