期刊論文
| 學年 | 113 |
|---|---|
| 學期 | 2 |
| 出版（發表）日期 | 2025-04-28 |
| 作品名稱 | Insights into the Dynamic Electron-Hole Separation Process Induced by a Trapped Electron in Lead Halide Perovskites in the Presence of Solutions |
| 作品名稱（其他語言） | |
| 著者 | Yunxuan Ding; Yujie Shen; Ming-Hsien Lee; Haifeng Wang; P. Hu; Meilan Huang |
| 單位 | |
| 出版者 | |
| 著錄名稱、卷期、頁數 | JACS Au 5(4), p.1738-1745 |
| 摘要 | Metal halide perovskite solar cells show great promise, in terms of their high-power conversion efficiency. However, the dynamic electron–hole separation process remains elusive. Using ab initio molecular dynamics, we discover that the presence of photogenerated electron trapped at a Pb2+ ion can induce significant electron–hole separations on the CH3NH3PbI3 perovskite in the presence of HI solution. In this dynamic process, the separated electron is transferred to the Pb+ ion to form a Pb0 atom, while the separated hole is trapped in an I dimer. The reason behind this induced electron–hole separation is clearly revealed. Furthermore, the charge carrier transfer mechanism is elucidated, which not only explains the carrier migration but also the degradation of the perovskite in a humid environment. Comparing the atomic motions in CH3NH3PbI3 and CH3NH3PbCl3 quantitatively demonstrates that CH3NH3PbI3 is more active but less stable than CH3NH3PbCl3. The proposed mechanism for the electron–hole separation mechanism and perovskite degradation in humid conditions provides insights into the design of a highly efficient perovskite with good stability. |
| 關鍵字 | perovskite solar cells; electron localization; ab initio molecular dynamics; electron−hole separation; density functional theory |
| 語言 | en |
| ISSN | 2691-3704 |
| 期刊性質 | 國外 |
| 收錄於 | ESCI |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | 否 |
| 國別 | USA |
| 公開徵稿 | |
| 出版型式 | ,電子版 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/129535 ) |