Department of Chemistry, College of Science, Shanghai University, Shanghai, 200444, PR China.
Department of Chemistry, College of Science, Shanghai University, Shanghai, 200444, PR China.
J Mol Graph Model. 2019 Jan;86:170-178. doi: 10.1016/j.jmgm.2018.10.001. Epub 2018 Oct 16.
Dye-sensitized solar cells (DSSCs) are currently the most widely developed low-cost photovoltaic devices. A series of D-A-π-A metal-free organic dyes based on IQ1 were designed and theoretically characterized by introducing different auxiliary acceptors. The results show that the introduction of auxiliary heterocyclic acceptors could effectively tune the photoelectronic properties. In addition, all designed dyes exhibit better optoelectronic properties than IQ1. In particular, dye PIAQ not only has excellent light harvesting capability over the entire visible region and a portion of the near-infrared region, wider light harvesting efficiency (LHE) curve and larger maximum short-circuit current density (J), but also has narrower energy gap (HOMO-LUMO), larger shift of the conduction band energy level (ΔE) and lower injection and regeneration driving force. Therefore, the designed sensitizers might have outstanding properties and could be promising candidates for improving DSSCs performance.
染料敏化太阳能电池（DSSCs）是目前最广泛开发的低成本光伏器件。本研究设计并通过理论计算了一系列基于 IQ1 的 D-A-π-A 型无金属有机染料，通过引入不同的辅助受体来有效调节光电性能。结果表明，辅助杂环受体的引入可以有效地调节光电性能。此外，所有设计的染料都表现出比 IQ1 更好的光电性能。特别是，PIAQ 染料不仅在整个可见光区域和近红外区域的一部分具有优异的光捕获能力，更宽的光捕获效率（LHE）曲线和更大的最大短路电流密度（J），而且具有更窄的能隙（HOMO-LUMO），更大的导带能级位移（ΔE）和更低的注入和再生驱动力。因此，所设计的敏化剂可能具有优异的性能，有望成为提高 DSSCs 性能的候选材料。
