Theoretical study of T shaped phenothiazine/carbazole based organic dyes with naphthalimide as π-spacer for DSSCs.
Theoretical study of T shaped phenothiazine/carbazole based organic dyes with naphthalimide as π-spacer for DSSCs.
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DOI：
10.1016/j.saa.2020.118201
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发表时间：
2020-02
期刊：
影响因子：
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通讯作者：
Zhijie Xu;Yameng Li;Yuanyuan Li;Shundong Yuan;L. Hao;Shao-jie Gao;Xiaoqing Lu
中科院分区：
文献类型：
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作者：
Zhijie Xu;Yameng Li;Yuanyuan Li;Shundong Yuan;L. Hao;Shao-jie Gao;Xiaoqing Lu
设计了8种以萘酰亚胺为π间隔剂的新型T型吩噻嗪/咔唑基有机染料，并利用密度泛函理论（DFT）和时间依赖密度泛函理论（TD-DFT）计算了这些分离染料和染料-(TiO2)9体系的几何形状、电子结构和光学特性。对影响染料敏化太阳能电池（DSSCs）能量转换效率（PCE）的一些量化因素，如光收集效率（LHE）、电子注入驱动力（ΔGinject）和染料再生驱动力（ΔGreg）也进行了计算。结果表明，由于ΔGinjectand ΔGreg值合适，这些染料具有良好的电子注入性能和染料再生性能。优化的给体非平面分子构型和萘酰亚胺共轭桥的平面结构有利于分子内电荷的高效转移和分子聚集的抑制。电子结构和吸收光谱的性质表明，用靠近氰乙酸受体的噻吩单元取代苯可以产生更有效的共轭效应，并实现吸收光谱的红移，从而得到更高的jscandvocin DSSCs器件。理论结果表明，DTPH2、DTPH4、DTCA2和DTCA4可以作为DSSCs应用的潜在敏化剂。
Eight novel T shaped phenothiazine/carbazole based organic dyes with naphthalimide as π-spacer were designed, and the geometries, electronic structures, and optical features of these isolated dyes and dye-(TiO2)9systems were investigated with density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations. Some quantify factors influencing the energy conversion efficiency (PCE) such as the light harvesting efficiency (LHE), electron injection driving force (ΔGinject)and dye regeneration driving force (ΔGreg) were also calculated for dye-sensitized solar cells (DSSCs) applications. It is found that these dyes show a good performance of electron injection and dye regeneration owing to the proper value of ΔGinjectand ΔGreg. The optimized geometries of the non-planar molecular configuration of donor and the planar structure of the naphthalimide conjugated bridge are beneficial to efficient intramolecular charge transfer and the suppression of molecular aggregation. The properties about the electronic structure and absorption spectra indicate that replacement of benzene with thiophene unit near to cyanoacetic acid acceptor can generate more efficient conjugation effect and achieve red shift of absorption spectra, resulting a higherJscandVocin DSSCs device. The theoretical results reveal that DTPH2, DTPH4, DTCA2 and DTCA4 would be used as potential sensitizers for DSSCs applications.