Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan.
Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan; Theoretical Physics IV, University of Bayreuth, Universität straße 30, 95447, Bayreuth, Germany.
J Mol Graph Model. 2023 Dec;125:108580. doi: 10.1016/j.jmgm.2023.108580. Epub 2023 Aug 2.
To intensify the photovoltaic properties of organic solar cells, density functional theory (DFT) based computational techniques were implemented on six non-fullerene A-D-A type small molecules (N1-N6) modified from reference molecule (R) which consists of phenazine fused with 1,4- Dimethyl-4H-3,7-dithia-4-aza- cyclopenta [α] pentalene on both sides with one of its phenyl rings acting as the central donor unit, further attached with 2-(5,6-Difluoro-2-methylene-3-oxo-indan-1-ylidene)-malononitrile acceptor groups at terminal sites. All proposed compounds have a phenazine base modified with a variety of substituents at the terminals. Transition density matrix, density of states, frontier molecular orbitals, intramolecular charge transfer abilities and optoelectronic properties of these compounds were investigated using B3LYP/6-31G (d, p) and B3LYP/6-31G++ (d,p) level of theory. All six designed compounds exhibited a bathochromic sift in their λ as compared to the R molecule. All designed molecules also have reduced band gap and smaller excitation energy than R. Among all, N6 exhibited highest λ and lowest bandgap as compared to reference molecule indicating its promising photovoltaic properties. Decreased hole and electron reorganization energy in several of the suggested compounds is indicative of greater charge mobility in them. PTB7-Th donor was employed to calculate open circuit voltage of all investigated molecules. N1-N5 molecules had improved optoelectronic properties, significant probable power conversion efficiency as evident from their absorption aspects, high values of V, and fill factor, compared to R molecule. Designed A-D-A type NF based molecules make OSCs ideal for use in wearable devices, building-integrated photovoltaics and smart fabrics.
为了增强有机太阳能电池的光伏性能，采用基于密度泛函理论（DFT）的计算技术对 6 种非富勒烯 A-D-A 型小分子（N1-N6）进行了研究，这些小分子是由参考分子（R）修饰而来的，R 由苯并嗪与 1,4-二甲基-4H-3,7-二硫杂-4-氮杂环戊[α]戊烯在两侧融合而成，其中一个苯环作为中心供体单元，进一步在末端与 2-（5,6-二氟-2-亚甲基-3-氧代茚满-1-亚基）-丙二腈受体基团连接。所有提出的化合物都有一个苯并嗪基，其末端有各种取代基。使用 B3LYP/6-31G（d，p）和 B3LYP/6-31G++（d，p）理论水平研究了这些化合物的过渡密度矩阵、态密度、前沿分子轨道、分子内电荷转移能力和光电性能。与 R 分子相比，所有设计的化合物的 λ都有较大的红移。所有设计的分子的带隙也都比 R 分子小。与参考分子相比，N6 表现出最高的 λ 和最低的带隙，表明其具有有前途的光伏性能。在几种建议的化合物中，空穴和电子重组能的降低表明它们具有更大的电荷迁移率。采用 PTB7-Th 给体来计算所有被研究分子的开路电压。与 R 分子相比，N1-N5 分子在吸收方面具有更好的光电性能，更高的 V 和填充因子，以及显著提高的功率转换效率，这表明它们具有潜在的应用价值。设计的 A-D-A 型 NF 基分子使 OSCs 非常适合用于可穿戴设备、建筑集成光伏和智能织物。
