Abstract Two sets of dianchoring dyes featuring λ- and H-shaped molecular configurations, respectively are synthesized either by tri-functionalization of dithienopyrrole or bridging of two dithienopyrroles by fluorene. In case of λ-shaped dyes, dianchoring dithienopyrrole core is laterally functionalized via N-fluorene with different donors while in H-shaped dyes two donor-acceptor axes were linked by fluorene connecting dithienopyrrole linker across the conjugation pathway. H-shaped dyes showed broad and intense absorption, characteristic of increased chromophore density and charge transfer while the λ-shaped dyes displayed relatively weak and narrow absorption owing to the confinement of absorption to the dithienopyrrole and cyanoacrylic acid segments. Density functional theoretical calculations revealed the origin of absorption as π-π* transition in λ–shaped dyes and charge transfer transition in H-shaped dyes. Consequently, an H-shaped dye containing diphenylaminofluorene donor displayed highest power conversion efficiency in the series due to high photocurrent density and open circuit voltage. The EIS studies revealed the large recombination resistance and small charge transfer resistance for the H-shaped dyes, which is responsible for their relatively superior performance.

中文翻译：

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基于二噻吩并吡咯的双锚定染料：分子设计和供体对光学和光伏特性的影响

摘要 通过二噻吩并吡咯的三官能化或芴将两个二噻吩并吡咯架桥，合成了两组分别具有λ形和H形分子构型的双锚定染料。在 λ 形染料的情况下，二噻吩并吡咯核通过具有不同供体的 N-芴进行横向功能化，而在 H 形染料中，两个供体 - 受体轴通过芴连接二噻吩并吡咯接头穿过共轭途径连接。H 型染料表现出广泛而强烈的吸收，其特征是发色团密度和电荷转移增加，而 λ 型染料由于吸收限制在二噻吩并吡咯和氰基丙烯酸链段上而表现出相对弱和窄的吸收。密度泛函理论计算揭示了吸收的起源是 λ 型染料中的 π-π* 跃迁和 H 型染料中的电荷转移跃迁。因此，由于高光电流密度和开路电压，含有二苯基氨基芴供体的 H 型染料在该系列中显示出最高的功率转换效率。EIS 研究表明 H 型染料具有较大的复合阻力和较小的电荷转移阻力，这也是其性能相对优越的原因。