Quantum chemical designing of efficient sensitizers for dye sensitized solar cells

Muhammad Imran Abdullah, Muhammad Ramzan Saeed Ashraf Janjua, Asif Mahmood, Sajid Ali, Muhammad Ali

Research output: Contribution to journalArticleResearchpeer-review

44 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)2093-2098
Number of pages6
JournalBulletin of the Korean Chemical Society
Issue number7
Publication statusPublished - 20 Jul 2013
Externally publishedYes


  • Density functional theory
  • Dye-sensitized solar cells
  • Electron injection
  • Indigo
  • Light harvesting efficiency

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