Theoretical design of triphenylamine-based derivatives with asymmetric D–D–π–A configuration for dye-sensitized solar cells

Balanay, Mannix P.; Enopia, Camille Marie G.; Lee, Sang Hee; Kim, Dong Hee; Mannix P., Balanay

Theoretical design of triphenylamine-based derivatives with asymmetric D–D–π–A configuration for dye-sensitized solar cells

Date

2015-04-05

Authors

Balanay, Mannix P.

Mannix P., Balanay

Enopia, Camille Marie G.

Lee, Sang Hee

Kim, Dong Hee

Publisher

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Abstract

Abstract The use of theoretical techniques in the structural development of dye-sensitized solar cells helps in the efficient screening of the dyes. To properly rationalize the dye’s design process, benchmark calculations were conducted using long-range corrected exchange–correlation (xc) functionals with varying separation parameters to be able to predict the excited-state energies of triphenylamine-based dyes, namely: PPS, PSP, and PSS, wherein they differ at the π-conjugated bridge using thiophene and/or phenyl moieties. The results show that LC-ωPBE xc functional with an optimized parameter provided better correlation with the experimental results compared to the other functionals. The relative shifts of the absorption spectra, light harvesting efficiency, normal dipole moments, as well as the ionization potentials and electron affinities of the dyes were well-correlated with the experimental data. A new set of dyes was designed in an effort to increase its solar cell efficiency that was patterned after PSS with an additional donor moiety such as fluorene, cyclopentaindole, and pyrene attached asymmetrically at the triphenylamine ring. Among the newly designed dyes, analogs that contain 4-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole (I) and pyrido[2,3,4-5-imn]phenanthridine-5,10(4H,9H)-dione (P2) as the additional donor moiety produced the best photophysical properties and charge-transfer characteristics for a promising dye for solar cell applications.

Keywords

Density functional theory, Long-range corrected functional, Electron injection, Dye regeneration, Reorganization energy, Electron lifetime

Citation

Mannix P. Balanay, Camille Marie G. Enopia, Sang Hee Lee, Dong Hee Kim, Theoretical design of triphenylamine-based derivatives with asymmetric D–D–π–A configuration for dye-sensitized solar cells, In Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 140, 2015, Pages 382-391