Nhari Laila M, El-Shishtawy Reda M, Lu Qiuchen, Li Yuanzuo, Asiri Abdullah M
Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia.
Chemistry Department, Faculty of Science, University of Jeddah, Jeddah 21589, Saudi Arabia.
Materials (Basel). 2021 Jun 7;14(11):3128. doi: 10.3390/ma14113128.
Three novel triarylamine-based electron-rich chromophores were synthesized and fully characterized. and were designed with electron-rich triphenylamine skeleton bearing two and four decyloxy groups namely, 3,4-bis(decyloxy)--diphenylaniline and -(3,4-bis(decyloxy)phenyl)-3,4-bis(decyloxy)--phenylaniline, respectively. The well-known electron-rich phenothiazine was introduced to diphenylamine moiety through a thiazole ring to form -bis(3,4-bis(decyloxy)phenyl)-5-(10-phenothiazin-2-yl)thiazol-2-amine (). These three novel compounds were fully characterized and their UV-vis absorption indicated their transparency as a favorable property for hole transport materials (HTMs) suitable for perovskite solar cells. Cyclic voltammetry measurements revealed that the HOMO energy levels were in the range 5.00-5.16 eV for all compounds, indicating their suitability with the HOMO energy level of the perovskite photosensitizer. Density functional theory (DFT) and time-dependent DFT (TD-DFT) have been used to investigate the possibility of the synthesized compounds to be utilized as HTMs for perovskite solar cells (PSCs). The computational investigation revealed that the hole mobility of was 1.08 × 10 cm V s, and the substitution with two additional dialkoxy groups on the second phenyl ring as represented by significantly boosted the hole mobility to reach the value 4.21 × 10 cm V s. On the other hand, , in which the third phenyl group was replaced by a thiazole-based phenothiazine, the value of hole mobility decreased to reach 5.93 × 10 cm V s. The overall results indicate that these three novel compounds could be promising HTMs for perovskite solar cells.
合成了三种新型的基于三芳基胺的富电子发色团并对其进行了全面表征。 和 被设计为具有分别带有两个和四个癸氧基的富电子三苯胺骨架，即3,4-双（癸氧基）- -二苯胺和 -（3,4-双（癸氧基）苯基）-3,4-双（癸氧基）- -苯胺。通过噻唑环将著名的富电子吩噻嗪引入二苯胺部分，形成 -双（3,4-双（癸氧基）苯基）-5-（10-吩噻嗪-2-基）噻唑-2-胺（）。对这三种新型化合物进行了全面表征，其紫外-可见吸收表明它们的透明度是适用于钙钛矿太阳能电池的空穴传输材料（HTM）的有利特性。循环伏安法测量表明，所有化合物的最高占据分子轨道（HOMO）能级在5.00 - 5.16 eV范围内，表明它们与钙钛矿光敏剂的HOMO能级相匹配。密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）已被用于研究合成的化合物用作钙钛矿太阳能电池（PSC）的HTM的可能性。计算研究表明， 的空穴迁移率为1.08×10 cm² V⁻¹ s⁻¹，如 所示，在第二个苯环上额外取代两个二烷氧基基团显著提高了空穴迁移率，达到4.21×10 cm² V⁻¹ s⁻¹。另一方面， 中第三个苯基被基于噻唑的吩噻嗪取代，空穴迁移率值降至5.93×10 cm² V⁻¹ s⁻¹。总体结果表明，这三种新型化合物可能是有前途的钙钛矿太阳能电池HTM。
