Los Alamos National Labs with logo 2021

Shining light on excited-state dynamics in perovskite materials

This highlight reveals the polaron formation via nuclear dynamics in perovskite that may be important for efficient charge separation and collection.


polaron cluster, perovskite

Theoretically predicted structures of MAPbI3 hybrid perovskite: a neutral cluster. b negatively charged (polaron) cluster. c Various perspective comparisons of the neutral (red sphere) and polaron (blue sphere) PbI64- octahedral structures centered in the clusters. The structural comparisons show that the polaron state geometry is more bent and elongated than the neutral, indicated by displacement vectors (green arrows).

Shining light on excited-state dynamics in perovskite materials

Through a close collaboration between experimentalists at University of California Berkeley and theorists in Physics and Chemistry of Materials (T-1), the Center for Nonlinear Studies (CNLS), and Center for Integrated Nanotechnology (CINT) at LANL, researchers have performed femtosecond transient absorption and density functional theory simulations to probe the excited-state dynamics of hybrid perovskite MAPbI3 and found evidence for coherent skeletal vibration dynamics that lead to formation of a polaron state underscoring charge separation.

Summary of full paper (pdf)