Abstract
The main purpose of this work is to analyze the effect of steric hindrance on the photoelectric performance of three different donor sensitizers (ZHG5, ZHG6, and ZHG7) by molecular theory simulation engineering. Photoelectric physical and photoelectric chemical parameters are investigated by means of frontier molecular orbital, global reactivity descriptors, optical absorption properties, fluorescent lifetime, charge density difference, and influence of external electric field. The results showed that the performance of the quinoxaline sensitizer was deteriorated by gradually increasing the steric hindrance to auxiliary donors. The optical properties of the hybridization of cir-coronene graphene quantum dot (GR) with the three dyes have been revealed, and the results show that graphene quantum dots can indeed improve the optical properties of solar cells. In addition, nine new molecules were designed by inserting six functional groups; it is found that inserting -CN in the acceptor part of the molecular structure is beneficial to the performance of the sensitizer.
Highlights
Energy is the driving force for the development of human society
The geometry structures of three investigated sensitizers ZHG5, ZHG6, and ZHG7 were optimized in tetrahydrofuran (THF) solution without symmetry constraint, and their spatial structures are available in Figure 1 and Scheme 1
ZHG5, a benzene ring was inserted into the auxiliary donor portion of ZHG5 as a secondary electron-donating group, so we get sensitizer ZHG6
Summary
Energy is the driving force for the development of human society. The development and utilization of clean energy are important. Solar cells have many advantages, such as clean and pollution-free, low cost, and renewable and have gradually become a hot research object. Since the advent of dyesensitized solar cells (DSSCs) in 1991, high-performance sensitizers have been a hot topic among researchers [1]. The common dye-sensitized solar cells are mainly composed of five parts: transparent conductive optical (TCO) glass, transparent nanocrystalline semiconductor thin films (photoanode), photoactive layer (dye and electrolyte solution without photoanode), redox electrolyte, and counter electrode (photocathode), which forms the sandwich’s structure [2, 3]. As a core component of dye-sensitized solar energy, the photoactive layer of different components directly affects the performance of the cells. Nonmetallic sensitizer and polymers have the advantages of nonpollution, stability and well performance, which can be used as a potential candidate in the field of optoelectronics [4, 5]
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