title: Theoretical design of triphenylamine-based derivatives with asymmetric D-D-π-A configuration for dye-sensitized solar cells.
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.
authors.affiliation: Department of Chemistry, Kunsan National University, Kunsan 573-701, Republic of Korea; Department of Chemistry, School of Science and Technology, Nazarbayev University, Astana, Kazakhstan.
authors.forename: Mannix P
authors.initials: MP
authors.lastname: Balanay
authors.affiliation: Department of Chemistry, Kunsan National University, Kunsan 573-701, Republic of Korea.
authors.forename: Camille Marie G
authors.initials: CM
authors.lastname: Enopia
authors.affiliation: Department of Chemistry, Kunsan National University, Kunsan 573-701, Republic of Korea.
authors.forename: Sang Hee
authors.initials: SH
authors.lastname: Lee
authors.affiliation: Department of Chemistry, Kunsan National University, Kunsan 573-701, Republic of Korea. Electronic address: dhkim@kunsan.ac.kr.
authors.forename: Dong Hee
authors.initials: DH
authors.lastname: Kim
mesh_terms: D000588:Amines / Q000737:chemistry*; D001555:Benzene Derivatives / Q000737:chemistry*; D004396:Coloring Agents / Q000737:chemistry*; D011211:Electric Power Supplies; D008958:Models, Molecular; D012993:Solar Energy
chemical_list: D000588:Amines; D001555:Benzene Derivatives; D004396:Coloring Agents
keywords: Density functional theory; Dye regeneration; Electron injection; Electron lifetime; Long-range corrected functional; Reorganization energy