Variation in the Spin-Splitting Magnitude from Dynamic Structural Distortions in 2D Hybrid Perovskites.

Area of Science:

• Materials Science
• Condensed Matter Physics
• Quantum Chemistry

Background:

• Hybrid organic-inorganic perovskites (HOIPs) exhibit finite Rashba/Dresselhaus spin splitting, making them promising for spintronic and spin-selective devices.
• HOIPs are characterized by dynamic structural distortions, including octahedral tilting and anharmonic effects, which can influence electronic properties.

Purpose of the Study:

• To investigate the influence of dynamic structural distortions on spin splitting in HOIPs.
• To screen a range of HOIPs for significant spin splitting using a novel approach.

Main Methods:

• Molecular dynamics (MD) simulations utilizing machine-learned interatomic potentials (MLIPs) at 300 K.
• Development and application of dynamical structural descriptors for screening HOIPs.
• Calculation of spin splitting (ΔE±) for static and dynamic structures.

Main Results:

• Dynamic distortions can alter spin splitting (ΔE±) by up to ±0.11 eV in studied HOIPs.
• Screening of 21 non-centrosymmetric HOIPs predicted significant spin splitting (ΔE± ≥ 0.02 eV) in 12 compounds.
• Dynamically fluctuating structures often exhibit larger spin splitting than time-averaged or static structures, with some systems showing finite spin splitting only dynamically.

Conclusions:

• Dynamic structural effects are crucial for understanding and predicting spin-selective phenomena in HOIPs.
• The findings highlight the potential of dynamically distorted HOIPs for advanced spintronic applications.
• The developed methodology enables efficient screening of materials for desirable spin properties.