实验室简介
We develop and use ab initio methods to simulate carrier dynamics in materials. By developing and applying the first-priniciple’s computation methods, I am interested in illustrating the ultrafast process of the excited carriers’ motion in various materials/devices, including bulk materials, interfaces, chemical reactions, and nano-materials. Understanding these processes will help to design more efficient materials or devices.
Large Polaron Formation and its Effect on Electron Transport in Halide Perovskite
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 w...