研究目的
To understand the e?ect of di?erent donor groups (dimethylamine and diphenylamine) on the photophysical properties of the two azo dyes and the photovoltaic performances of the resultant DSSCs.
研究成果
The DMAC dye was identified as an outstanding candidate for DSSCs due to its higher electron transfer rate, better ICT, and higher PCE. The study offers a new approach for the molecular design of dyes with desired absorption colors and contributes to the development of novel dyes for DSSCs.
研究不足
The study does not account for the stability (mechanical and thermal) and operability of the dye in actual environments, amount of dye adsorbed on the TiO2 surface, and dye aggregation effects.
1：Experimental Design and Method Selection
The ground-state geometries of all the dyes before and after binding onto the TiO2 surface were fully optimized using N,N-dimethylformamide (DMF) solvent (ε = 37.5) without symmetry constriction. Frequency calculations were performed to con?rm that all the optimized geometries were stationary minima points. The calculations were carried out using DFT at the B3LYP level with the 6-311G(d,p) basis set for C, H, O, and N atoms and the LANL2DZ basis set for the Ti atom, considering the relativistic e?ect of heavy atoms.
2：Sample Selection and Data Sources
Two D–π–A organic dyes were designed containing two electron-donating moieties, namely, dimethylamine and diphenylamine, an azobenzene-benzene moiety as the π-spacer, and cyanoacrylic acid as the anchoring group.
3：List of Experimental Equipment and Materials
Gaussian 16 package was used for all calculations.
4：Experimental Procedures and Operational Workflow
The excitation energies, oscillator strengths, and UV-Visible absorption spectra of all the dyes before and after binding to TiO2 in the DMF solvent were simulated using TDDFT with CAM-B3LYP functionals and the 6-311++G(d,p) basis set for non-metal atoms, and the LANL2DZ basis set for the Ti atom on the basis of the optimized ground-state geometries. The conductor-like polarized continuum model (C-PCM) method was applied within the self-consistent reaction ?eld theory to simulate the solvent e?ects throughout the study.
5：Data Analysis Methods
Natural bond orbital (NBO) analysis was performed by calculating the orbital populations for the ground state and excited state using the NBO 5.0 program.
独家科研数据包，助您复现前沿成果，加速创新突破
获取完整内容
