设计结合了荜茇宁和巴西红的甜菜碱配合物用于染料敏化太阳能电池的应用：DFT 和 TD-DFT 研究。
Designed complexes combining brazilein and brazilin with betanidin for dye-sensitized solar cell application: DFT and TD-DFT study.
机构信息
School of Materials, Energy, Water, and Environmental Sciences, The Nelson Mandela African Institution of Science and Technology (NM-AIST), P. O. Box 447, Arusha, Tanzania; Department of Mechanical and Industrial Engineering, Mbeya University of Science and Technology (MUST), P.O. Box 131, Mbeya, Tanzania.
School of Materials, Energy, Water, and Environmental Sciences, The Nelson Mandela African Institution of Science and Technology (NM-AIST), P. O. Box 447, Arusha, Tanzania; Water Infrastructure and Sustainable Energy Futures Centre, Nelson Mandela African Institution of Science and Technology, Arusha, Tanzania.
出版信息
J Mol Graph Model. 2024 Mar;127:108691. doi: 10.1016/j.jmgm.2023.108691. Epub 2023 Dec 6.
Dye-sensitized solar cells (DSSCs) are promising third-generation photovoltaic cell technology owing to their easy fabrication, flexibility and better performance under diffuse light conditions. Natural pigment sensitizers are abundantly available and environmentally friendliness. However, narrow absorption spectra of natural pigments result in low efficiencies of the DSSCs. Therefore, combining two or more pigments with complementary absorption spectra is considered an appropriate method to broaden the absorption band and boost efficiency. This study reports three complex molecules: brazilin-betanidin-oxane (Braz-Bd-oxane), brazilin-betanidin-ether (Braz-Bd-ether) and brazilein-betanidin-ether (Braze-Bd-ether), obtained from the etherification and bi-etherification reactions of brazilin dye and brazilein dye with betanidin dye. The equilibrium geometrical structure properties, frontier molecular orbital, electrostatic surface potential, reorganization energy, chemical reactivities, and non-linear optical properties of the studied dyes were investigated using density functional theory (DFT)/B3LYP methods, with 6-31+G(d,p) basis sets and LANL2DZ for light atom and heavy atoms respectively. The optical-electronic properties were calculated using TD-DFT/B3LYP/6-31+G(d,p) for isolated dye and TD-DFT/CAM-B3LYP/6-31G(d,p)/LANL2DZ for dyes@(TiO)H. The results reveal that spectra for Braz-Bd-oxane and Braze-Bd-ether complexes red-shifted compared to the individually selected dyes. The simulated absorption spectra of the adsorbed dyes on (TiO)H are red-shifted compared to the free dye. Moreover, Braz-Bd-oxane and Braz-Bd-ether exhibit better charge transfer and photovoltaic properties than the selected natural dyes forming these complexes. Based on the dyes' optoelectronic properties and photovoltaic properties, the designed molecules Braz-Bd-oxane and Braze-Bd-ether are considered better candidates to be used as photosensitizers in dye solar cells.
染料敏化太阳能电池（DSSC）因其易于制造、灵活性以及在漫射光条件下更好的性能而成为有前途的第三代光伏电池技术。天然色素敏化剂丰富且环保。然而，天然色素的吸收光谱较窄导致 DSSC 的效率较低。因此，将两个或更多具有互补吸收光谱的色素结合在一起被认为是拓宽吸收带并提高效率的一种合适方法。本研究报告了三种复杂分子：巴西红-甜菜碱-氧杂环丁烷（Braz-Bd-oxane）、巴西红-甜菜碱-醚（Braz-Bd-ether）和巴西红-甜菜碱-醚（Braze-Bd-ether），它们是通过巴西红染料和巴西木染料与甜菜碱染料的醚化和双醚化反应得到的。采用密度泛函理论（DFT）/B3LYP 方法，使用 6-31+G（d，p）基组和 LANL2DZ 分别对轻原子和重原子进行研究，探讨了所研究染料的平衡几何结构性质、前沿分子轨道、静电表面势、重组能、化学反应性和非线性光学性质。采用 TD-DFT/B3LYP/6-31+G（d，p）方法对孤立染料进行了光电性质计算，采用 TD-DFT/CAM-B3LYP/6-31G（d，p）/LANL2DZ 方法对染料@（TiO）H 进行了光电性质计算。结果表明，与单独选择的染料相比，Braz-Bd-oxane 和 Braze-Bd-ether 复合物的光谱发生了红移。吸附在（TiO）H 上的染料的模拟吸收光谱与游离染料相比发生了红移。此外，与形成这些配合物的所选天然染料相比，Braz-Bd-oxane 和 Braz-Bd-ether 表现出更好的电荷转移和光伏性能。基于染料的光电性质和光伏性质，设计的分子 Braz-Bd-oxane 和 Braze-Bd-ether 被认为是在染料敏化太阳能电池中用作光敏剂的更好候选物。
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