调谐基于吖啶-三苯胺（ACR-TPA）的新型空穴传输材料的光电性能，以用于高效钙钛矿和有机太阳能电池。
Tuning the optoelectronic properties of acridine-triphenylamine (ACR-TPA) based novel hole transporting material for high efficiency perovskite and organic solar cell.
机构信息
Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan.
Department of Physics, College of Sciences, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia.
出版信息
J Mol Graph Model. 2023 Sep;123:108526. doi: 10.1016/j.jmgm.2023.108526. Epub 2023 May 24.
In this research, five distinct small donor molecules (designated as ACR-TPA-X1, ACR-TPA-X2, ACR-TPA-X3, ACR-TPA-X4, ACR-TPA-X5) are constructed by replacing the methoxy groups on both sides of the model molecule (ACR-TPA-R) with thiophene bridged acceptor moieties. We have used the B3LYP/6-31G (d,p) model for our computational studies. Our model molecule's morphological alteration has resulted in a lowered E of 1.77-2.51 eV as compared to model (ACR-TPA-R=3.84 eV). ACR-TPA-X2 investigated the λ at 776 nm. ACR-TPA-X4 was found to be most miscible with dichloromethane (DCM). The greatest V(1.21 eV) was observed in ACR-TPA-X1. Among all of the variants, ACR-TPA-X1 had the highest PCE (23.42%). It was found that ACR-TPA-X4 had the highest electron mobility (0.00370 eV) and ACR-TPA-X5 had the highest hole mobility (0.00324 eV) of all the materials examined. The findings prove the worth of the methods used, paving the way for the development of effective small donors for OSCs and HTMs for PSCs.
在这项研究中，通过用噻吩桥连的受体部分取代模型分子（ACR-TPA-R）两侧的甲氧基，构建了五个不同的小供体分子（分别命名为 ACR-TPA-X1、ACR-TPA-X2、ACR-TPA-X3、ACR-TPA-X4、ACR-TPA-X5）。我们的计算研究使用了 B3LYP/6-31G(d,p)模型。与模型（ACR-TPA-R=3.84eV）相比，我们模型分子的形态改变导致 E 值降低到 1.77-2.51eV。研究发现 ACR-TPA-X2 的 λ 在 776nm 处。ACR-TPA-X4 被发现与二氯甲烷（DCM）最混溶。在 ACR-TPA-X1 中观察到最大的 V（1.21eV）。在所有变体中，ACR-TPA-X1 具有最高的 PCE（23.42%）。结果表明，ACR-TPA-X4 具有最高的电子迁移率（0.00370eV），ACR-TPA-X5 具有最高的空穴迁移率（0.00324eV）。这些发现证明了所使用方法的价值，为开发有效的小分子供体用于 OSCs 和 HTMs 用于 PSCs 铺平了道路。
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