Many experiments have indicated that large polaron may be formed in hybrid perovskite, and its existence is proposed to enhance the long lifetime for the carriers. However, detailed theoretical study of the large polaron and its effect on carrier transport at the atomic level is still lacking. Here, we implement tight-binding model fitted from the density-functional theory and we find that the formation energy of the large polaron is around -12 meV. By performing the explicit time-dependent wavefunction evolution of the polaron state, the diffusion constant and mobility of the large polaron state driven by the dynamic disorder and the sublattice vibration are obtained.
Large Polaron Formation and its Effect on Electron Transport in Halide Perovskite
创建: Oct 22, 2021 | 20:53