Chemistry Department, Faculty of Science, Beni-Suef University, Beni-Suef City 62521, Egypt.
Chemistry Department, Collage of Science, United Arab Emirates University, Al-Ain 15551, United Arab Emirates.
Molecules. 2023 Jul 3;28(13):5185. doi: 10.3390/molecules28135185.
The design of highly efficient sensitizers is one of the most significant areas in dye-sensitized solar cell (DSSC) research. We studied a series of benzothiadiazole-based D-π-π-A organic dyes, putting emphasis on the influence of the donor moiety on the DSSC's efficiency. Using (linear-response time-dependent) density functional theory ((TD)DFT)) with the CAM-B3LYP functional, different donor groups were characterized in terms of electronic absorption spectra and key photovoltaic parameters. As a reference, a dye was considered that had a benzothiadiazole fragment linked via thiophene rings to a diphenylamine donor and a cyanoacrylic-acid acceptor. The different systems were first studied in terms of individual performance parameters, which eventually aggregated into power conversion efficiency. Only the amino-substituted species showed a modest increase, whereas the dimethylamino case showed a decrease.
高效敏化剂的设计是染料敏化太阳能电池（DSSC）研究中最重要的领域之一。我们研究了一系列基于苯并噻二唑的 D-π-π-A 有机染料，重点研究了供体部分对 DSSC 效率的影响。我们使用含时密度泛函理论（TDDFT）和 CAM-B3LYP 泛函，从电子吸收光谱和关键光伏参数两个方面对不同的供体基团进行了表征。作为参考，我们考虑了一种染料，它具有通过噻吩环连接到二苯胺供体和氰基丙烯酸酯受体的苯并噻二唑片段。不同的系统首先根据各个性能参数进行了研究，最终汇总为功率转换效率。只有氨基取代的物种显示出适度的增加，而二甲氨基的情况则显示出减少。
