School of Chemistry, College of Science, University of Tehran, Tehran, 14176, Iran.
Key Lab of Organic Optoelectronics and Molecular Engineering of Ministry of Education, Department of Chemistry, Tsinghua University, Beijing, 100084, People's Republic of China.
J Mol Model. 2023 Jul 7;29(8):237. doi: 10.1007/s00894-023-05652-y.
The present study aims to improve the performance of optoelectronics and photovoltaics by constructing an acceptor-donor-acceptor (A-D-A) molecule with a fullerene-free acceptor moiety. The study utilizes malononitrile and selenidazole derivatives to tailor the molecule for enhanced photovoltaic abilities. The study analyzes molecular properties and parameters like charge density, charge transport, UV absorption spectra, exciton binding energies, and electron density difference maps to determine the effectiveness of the tailored derivatives.
To optimize the geometric structures, the study used four different functionals (B3LYP, CAM-B3LYP, MPW1PW91, and ɷB97XD) along with a double zeta valence basis set 6-31G(d, p) basis set. The study compared the results of the tailored derivatives with a reference molecule (R-P2F) to determine improvements in performance. The light harvesting efficiency of the molecules was analyzed by performing simulations in the gas and solvent phases (chloroform) based on the spectral overlap between the solar irradiance and the absorption spectra of the molecules. The open-circuit voltage (V) of each molecule was also analyzed, representing the maximum voltage that can be obtained from the cell under illuminated conditions. The findings indicated that the M1-P2F designed derivative is a more effective, with energy gap of 2.14 eV, and suitable candidate for non-fullerene organic solar cell application, based on various analyses such as power conversion efficiency, quantum chemical reactivity parameters, and electronic features.
本研究旨在通过构建具有无富勒烯受体部分的给体-受体-给体（A-D-A）分子来提高光电和光伏性能。该研究利用丙二腈和硒唑衍生物来调整分子以增强光伏能力。该研究分析了分子性质和参数，如电荷密度、电荷输运、紫外吸收光谱、激子结合能和电子密度差图，以确定调整衍生物的有效性。
为了优化几何结构，该研究使用了四种不同的函数（B3LYP、CAM-B3LYP、MPW1PW91 和 ɷB97XD）以及双 ζ 价基组 6-31G(d, p)基组。该研究将调整后的衍生物与参考分子（R-P2F）的结果进行了比较，以确定性能的提高。根据分子的吸收光谱与太阳辐照度之间的光谱重叠，在气相和溶剂相（氯仿）中进行模拟，分析了分子的光捕获效率。还分析了每个分子的开路电压（V），表示在光照条件下电池可以获得的最大电压。研究结果表明，基于功率转换效率、量子化学反应性参数和电子特性等各种分析，设计的衍生物 M1-P2F 具有 2.14 eV 的能隙，是更有效的非富勒烯有机太阳能电池应用候选物。
