2019 年 18 巻 3 号 p. 142-144
Polarons, which are charge carriers in solids wearing a structural deformation, play a key role in photo-electronic devices such as solar cells. In this study, the polaron formation process in a lead halide perovskite, which is utilized in perovskite solar cells, was simulated using quantum mechanical molecular dynamics calculations. The simulations were performed in a several nanometers-scale model system to capture the spatial size of the polarons, with the use of the divide-and-conquer type density-functional tight-binding method, which is capable of fully quantum mechanical treatment of systems consisting of (tens of) thousands of atoms. The observed structural deformations and their process are discussed.
