Related Experiment Video
Updated: Mar 25, 2026

Influence of Hybrid Perovskite Fabrication Methods on Film Formation, Electronic Structure, and Solar Cell Performance
Published on: February 27, 2017
Tuning Band-Edge Spin-Orbit Coupling to Prolong Carrier Lifetime in CsPbBr3 Perovskites
Yuqi Wu1, Xiaodan Yan1, Ting Meng1
1Inner Mongolia Key Laboratory of Rare Earth Catalysis, College of Chemistry and Chemical Engineering, Inner Mongolia University, Hohhot 010021, People's Republic of China.
None:
Experimental studies have demonstrated that doping magnetic ions into halide perovskites offers a promising route to tailor electron spin dynamics and suppress nonradiative charge recombination, yet the underlying atomistic mechanism remains elusive. Using nonadiabatic molecular dynamics simulations, we demonstrate that Mn doping in CsPbBr3 enhances spin polarization without introducing midgap trap states compared to the pristine system. This spin polarization reduces nonadiabatic coupling between band-edge states while activating additional spin-orbit coupling (SOC)-mediated spin-flip channels within CBM↑/CBM↓ and VBM↑/VBM↓. These channels enable dynamic charge redistribution among spin-resolved orbitals, thereby prolonging carrier lifetimes. Our study reveals how band-edge SOC governs charge recombination and spin relaxation dynamics in halide perovskites, providing design principles for high-performance optoelectronic devices.
Related Concept Videos
Spin–Spin Coupling Constant: Overview
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
¹H NMR: Long-Range Coupling
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
Biasing of P-N Junction
In equilibrium, no external voltage is applied across the p-n junction. The depletion region is formed at the junction interface due to the diffusion of carriers, which leaves behind charged dopants, acceptors on the p-side, and donors on the n-side. These immobile charges create an electric field that prevents further diffusion of carriers. The related energy band...
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the involved orbitals. The...
Biasing of Metal-Semiconductor Junctions
In Schottky junctions, where the semiconductor is n-type, applying a positive voltage to the metal relative to the semiconductor reduces its Fermi...
Spin–Spin Coupling: One-Bond Coupling

