Real-time simulations of preferential electron spin transport in chiral materials due to the chiral induced spin selectivity (CISS) effect

Chirality is a fascinating phenomenon that plays a crucial role in determining chemical reactivity, catalysis, and protein functions. The study found that chiral molecules can have an impact on the transport of electrons with different spins., which was first clearly observed in DNA structures in the context of the chirality-induced spin selectivity (CISS) effect. CISS can generate spin current in chiral molecules without any magnetic elements. This allows certain materials to act as spin filters. However, the fundamental reasons behind this phenomenon are still under investigation. Here, we use the relativistic real-time time-dependent density-functional theory (RT-TDDFT) method to study electron transport in the chiral molecule helicene and discover that it generates an induced magnetic field within the molecule, which could be one of the reasons for CISS effects.