TY - JOUR
T1 - Quantum chemical designing of efficient sensitizers for dye sensitized solar cells
AU - Abdullah, Muhammad Imran
AU - Janjua, Muhammad Ramzan Saeed Ashraf
AU - Mahmood, Asif
AU - Ali, Sajid
AU - Ali, Muhammad
PY - 2013/7/20
Y1 - 2013/7/20
N2 - 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.
AB - 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.
KW - Density functional theory
KW - Dye-sensitized solar cells
KW - Electron injection
KW - Indigo
KW - Light harvesting efficiency
UR - http://www.scopus.com/inward/record.url?scp=84881437867&partnerID=8YFLogxK
U2 - 10.5012/bkcs.2013.34.7.2093
DO - 10.5012/bkcs.2013.34.7.2093
M3 - Article
AN - SCOPUS:84881437867
VL - 34
SP - 2093
EP - 2098
JO - Bulletin of the Korean Chemical Society
JF - Bulletin of the Korean Chemical Society
SN - 0253-2964
IS - 7
ER -