Quantum Chemical Designing of Efficient Sensitizers for Dye Sensitized Solar Cells

Bulletin of the Korean chemical society

Sajid Ali¹  Muhammad Ali¹  Muhammad Ramzan Saeed Ashraf Janjua¹  Muhammad Imran Abdullah¹  Asif Mahmood¹ 

关键词: Dye-sensitized solar cells;    Indigo;    Light harvesting efficiency;    Electron injection;    Density functional theory;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

Density functional theory (DFT) was used to determine the ground state geometries of indigo and new design dyes (IM-Dye-1 IM-Dye-2 and IM-Dye-3). The time dependant density functional theory (TDDFT) was used to calculate the excitation energies. All the calculations were performed in both gas and solvent phase. The LUMO energies of all the dyes were above the conduction band of TiO2, while the HOMOs were below the redox couple (except IM-Dye-3). The HOMO-LUMO energy gaps of new design dyes were smaller as compared to indigo. All new design dyes were strongly red shifted as compared to indigo. The improved light harvesting efficiency (LHE) and free energy change of electron injection ΔGinject of new designed sensitizers revealed that these materials would be excellent sensitizers. The broken coplanarity between the benzene near anchoring group having LUMO and the last benzene attached to TPA unit in all new design dyes consequently would hamper the recombination reaction. This theoretical designing will the pave way for experimentalists to synthesize the efficient sensitizers for solar cells.

【 授权许可】

Unknown