Theoretical Design of Complex Molecule via Combination of Natural Lawsone and Synthetic Indoline D131 Dyes for Dye Sensitized Solar Cells Application  

作　　者：Nyanda Madili Alexander Pogrebnoi Tatiana Pogrebnaya 

机构地区：[1]Department of Materials, Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology, Arusha, Tanzania

出　　处：《Computational Chemistry》2018年第4期87-112,共26页计算化学（英文）

摘　　要：The dye sensitized solar cells (DSSCs) have been extensively studied due to their low production cost and simple fabrication process. Dye co-sensitization broadens the absorption spectrum of the sensitizer;thus enhances light harvesting efficiency;and contributes to the improvement of the DSSCs overall efficiency. In this study we performed theoretical design of complex molecule (C45H32N2O4) through combination (esterification reaction) of the natural dye lawsone and synthetic metal free indoline dye D131. The excitation energies, vibration spectra, molecular structures, electronic absorption spectra and electron transitions in individual dyes and complex molecule were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) B3LYP5 methods, with 3-21G, 6-31G and 6-31G(d,p) basis sets. The UV-Vis absorption spectra of the individual dyes and their mixture in chloroform solution were measured using spectrophotometer. For the complex formation reaction, enthalpy, entropy and Gibbs free energy were calculated and the results indicated the reaction was endothermic and non-spontaneous. Electron density distribution of the frontier and adjacent molecular orbitals and energy levels alignment were used for analysis of the electronic spectra and mechanism of transitions. The results indicated that the designed complex molecule satisfied the requirements for good photosensitizer of DSSCs.The dye sensitized solar cells (DSSCs) have been extensively studied due to their low production cost and simple fabrication process. Dye co-sensitization broadens the absorption spectrum of the sensitizer;thus enhances light harvesting efficiency;and contributes to the improvement of the DSSCs overall efficiency. In this study we performed theoretical design of complex molecule (C45H32N2O4) through combination (esterification reaction) of the natural dye lawsone and synthetic metal free indoline dye D131. The excitation energies, vibration spectra, molecular structures, electronic absorption spectra and electron transitions in individual dyes and complex molecule were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) B3LYP5 methods, with 3-21G, 6-31G and 6-31G(d,p) basis sets. The UV-Vis absorption spectra of the individual dyes and their mixture in chloroform solution were measured using spectrophotometer. For the complex formation reaction, enthalpy, entropy and Gibbs free energy were calculated and the results indicated the reaction was endothermic and non-spontaneous. Electron density distribution of the frontier and adjacent molecular orbitals and energy levels alignment were used for analysis of the electronic spectra and mechanism of transitions. The results indicated that the designed complex molecule satisfied the requirements for good photosensitizer of DSSCs.

关 键 词：DSSCS LAWSONE INDOLINE D131 Molecular DESIGN IR SPECTRA UV-Vis SPECTRA DFT TD-DFT 

分 类 号：O6[理学—化学]