Our current research is focused on designing new corannulene derivatives that exhibit significantly improved photovoltaic characteristics. These improvements comprise reduced excitation energy, a narrower optical band gap, enhanced light absorption capabilities, a high dipole moment, and reduced reorganization energies. Theoretical calculations of these parameters could pave the way for the creation of superior molecules for use in advanced solar cell technologies. In this work, we conducted a computational study (TD-DFT/CAM-B3LYP/6–311 +G) to examine the optical and electronic characteristics of a series of short-chain materials derived from a central core-based corannulene (A, B, C, D, and E-systems). The effect of various electron-donor side groups (such as: (1) 4-di(2-thienyl) thieno[3,4][1,2,5]-thiadiazole, (2) 2,2-Methyl Cyclopenta dithiophene, (3) Cyclopenta dithiophene, (4) 3,4-ethylene dioxythiophene, and (5) 4,6-di(2-thienyl)thieno[3,4-c][1,2,5]-thiadiazole (DTTTD)) on the electronic and photovoltaic properties of corannulene derivative as an electron-acceptor (such as radiation lifetime (τ), light harvesting efficiency (LHE), and maximum open circuit voltage (Voc)) was studied computationally. Also, the electron localization function (ELF) and the localized-orbital locator (LOL) analyses are used to discover the electronic localizations and delocalizations that occur after the addition of various ligands. The electronic and photovoltaic properties of each of the designed molecular structures were compared with P3HT as a reference. The obtained results showed that each of the designed molecular structures (especially the D-structure) is very efficient in the field of photovoltaics. Therefore, it seems that the D-structure can act (as a more suitable electron-donor than P3HT) together with phenyl-C₆₁-butyric acid methyl ester (PC₆₁BM) (as a good electron-acceptor) and improve the efficiency of solar cells.

我们目前的研究重点是设计新的 Corannulene 衍生物，这些衍生物表现出显着改善的光伏特性。这些改进包括降低的激发能、更窄的光学带隙、增强的光吸收能力、高偶极矩和降低的重组能。这些参数的理论计算可以为创建用于先进太阳能电池技术的优质分子铺平道路。在这项工作中，我们进行了一项计算研究 (TD-DFT/CAM-B3LYP/6–311 +G)，以检查一系列源自中心核心的球状烯 (A， B、C、D 和 E 系统）。各种给电子侧基的影响（如：（1） 4-二（2-噻吩基）噻吩并[3,4][1,2,5]-噻二唑，（2） 2,2-甲基环戊二噻吩，（3）环戊二噻吩，（4） 3,4-亚乙基二氧噻吩，和（5） 4,6-二（2-噻吩基）噻吩并[3,4- c ][1,2,5]-噻二唑（DTTTD） ））对作为电子受体的 Corannulene 衍生物的电子和光伏特性（例如辐射寿命（τ）、光捕获效率（LHE）和最大开路电压（Voc））进行了计算研究。此外，电子定位函数（ELF）和局域轨道定位器（LOL）分析用于发现添加各种配体后发生的电子定位和离域。以 P3HT 作为参考，比较了每个设计分子结构的电子和光伏性能。获得的结果表明，所设计的每种分子结构（尤其是D型结构）在光伏领域都非常有效。因此，D-结构似乎可以与苯基-C ₆₁ -丁酸甲酯（PC ₆₁ BM）（作为良好的电子受体）一起发挥作用（作为比P3HT更合适的电子给体）并提高效率太阳能电池。