Optical-electronic performance and mechanism investigation of dihydroindolocarbazole-based organic dyes for DSSCs
Optical-electronic performance and mechanism investigation of dihydroindolocarbazole-based organic dyes for DSSCs
复制标题
DOI：
10.1016/j.rinp.2021.103939
复制
发表时间：
2021-04
影响因子：
5.3
通讯作者：
Qian Liu;Shihan Zhao;Yanhua Zhai;Ming Xu;Miao Li;Xian-bing Zhang
中科院分区：
文献类型：
--
作者：
Qian Liu;Shihan Zhao;Yanhua Zhai;Ming Xu;Miao Li;Xian-bing Zhang
近年来，有机染料分子作为光敏剂在染料敏化太阳能电池领域发挥了重要作用。在此背景下，基于密度泛函理论和含时密度泛函理论，对Song等人最近合成的两种主要的二氢吲哚咔唑类有机染料(Sk201和Sk202)以及进一步设计的三种染料(DMZ1-3)进行了理论研究。定量研究了染料的分子结构、吸收光谱、电荷转移、分子静电势和非线性光学性质，揭示了分子结构与染料性能之间的关系。分析了孤立染料和二氧化钛的加入对分子吸收光谱和能级的影响。此外，还计算了捕光效率、电子再生和注入驱动力、激发态寿命和垂直偶极矩等参数，从多个角度展示了这些染料的光伏性能。
In recent years, organic dye molecules as photosensitizers have played a significant role in the field of dye-sensitized solar cells. In this context, two primary dihydroindolocarbazole-based organic dyes (sk201 and sk202), which were synthesized recently by Song et al., and three further designed dyes (DMZ1-3) were theoretically investigated based on density functional theory and time-dependent density functional theory. Molecular geometries, absorption spectra, charge transfer, molecular electrostatic potential and nonlinear optical properties were quantificationally studied and visually presented to reveal the relationships between the molecular structures and performances of dyes. The effects of joining the isolated dyes and TiO2on the molecular absorption spectra and energy levels were analyzed. Moreover, several parameters, such as efficiency of light-harvesting, driving forces of electron regeneration and injection, excited-state lifetime and vertical dipole moment, were calculated to give the multi-angle demonstrations of the photovoltaic performances for these dyes.