鈣鈦礦太陽能電池為當今最具潛力與發展性之第三代太陽能電池，其光 電轉換效率在過去二十年間由 3.9 % 提升至 25.7 %，而其中電洞傳輸材料是影響元件性能的關鍵角色。多數研究團隊以中性有機小分子作為研究目標，離子型化合物則較少成為研究對象，且目前尚未有團隊將 isoquinoline 作為電洞傳輸材料應用於鈣鈦礦太陽能電池中。因此本篇設計並合成出以 pyridine作為中間連接分子，兩側連接 isoquinoline，陰離子為溴離子之鹽類分子 IQB，並在 IQB 上分別連接兩個以及四個 triphenylamine 作為電子予體，合成出最終產物 TIQB 和 2TIQB。此系列化合物具有與鈣鈦礦層匹配之 highest occupied molecular orbital (HOMO)、良好的熱穩定性及溶解度。此外，離子型 分子可以與鈣鈦礦層中未配位之鉛離子和鹵素離子結合，鈍化缺陷，使晶體 生成更順利且薄膜更平整，進而提升電荷傳輸能力，我們預期此系列三個化 合物作為反式鈣鈦礦太陽能電池之電洞傳輸材料，將有不錯的光電轉換效率。 ;Perovskite solar cells (PSCs), as one of the most promising and developing third-generation solar cells nowadays, have increased substantially from 3.9 % to 25.7 % over the past twenty years. Furthermore, hole transport materials (HTMs) play a crucial role in the performance of these devices. According to relevant literature, most research teams focus on organic small molecules as their targets, while there is less study on ionic compounds. Currently, no team has applied isoquinoline as a hole transport material in PSCs. Therefore, in this study, we designed and synthesized a salt molecule called IQB, with pyridine as the intermediate connecting molecule and isoquinoline connected on both sides, and the anion as a bromide ion. Besides, two or four triphenylamine units were connected to IQB as electron donors, resulting in the final products TIQB and 2TIQB. These compounds possess the highest occupied molecular orbital (HOMO) that matches the perovskite layer, as well as good thermal stability and solubility.Furthermore, ionic molecules can combine with undercoordinated lead ions and halide ions in the perovskite layer, passivating defects, promoting smooth crystal formation, and achieving smoother thin films. This enhances the charge transfer ability. We anticipate that this series of three compounds will serve as HTMs in inverted PSCs and exhibit excellent photovoltaic conversion efficiency.
