title: Theoretical investigation of novel carbazole-fluorene based D-π-A conjugated organic dyes as dye-sensitizer in dye-sensitized solar cells (DSCs).
abstract: The ground state structure and frontier molecular orbital of newly synthesized carbazole-fluorene based D-π-A organic dyes, CFP1A, CFP2A, CFP1CA, and CFP2CA, were theoretically investigated using density functional theory (DFT) at B3LYP/6-31G(d,p) level. These dye molecules have been constructed based on carbazole-fluorene as the electron-donating moiety while introducing benzene units as π-spacer connected to different anchor groups, such as acrylic acid and cyanoacrylic acid, as acceptors. The electronic vertical excitation energies and absorption wavelength were carried out using time-dependent DFT (TD-DFT). Furthermore, the adsorptions of phenylacrylic acid and phenylcyanoacrylic acid on the TiO(2) anatase (101) surface were carried out by means of quantum-chemical periodic calculations employing periodic PBE functional with DNP basis set. The results promise that anchor dyes with strong withdrawing CN group have easier injected electron to the conduction band of semiconductor implying that CFP1CA and CFP2CA show better performance among four dyes. Additionally, the intramolecular charge transfers (ICT) from electron donor group to anchoring group of CFP1CA and CFP2CA have shown better performance. The calculated results provide the efficiency trend of our new dyes as CFP1CA ≈ CFP2CA > CFP1A ≈ CFP2A which are excellently agree with experimental observation.
authors.affiliation: Department of Chemistry and Center for Innovation in Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200, Thailand.
authors.forename: Thanisorn
authors.initials: T
authors.lastname: Yakhanthip
authors.forename: Siriporn
authors.initials: S
authors.lastname: Jungsuttiwong
authors.forename: Supawadee
authors.initials: S
authors.lastname: Namuangruk
authors.forename: Nawee
authors.initials: N
authors.lastname: Kungwan
authors.forename: Vinich
authors.initials: V
authors.lastname: Promarak
authors.forename: Taweesak
authors.initials: T
authors.lastname: Sudyoadsuk
authors.forename: Palita
authors.initials: P
authors.lastname: Kochpradist
mesh_terms: D002227:Carbazoles / Q000737:chemistry*; D004396:Coloring Agents / Q000737:chemistry; D004736:Energy-Generating Resources; D005449:Fluorenes / Q000737:chemistry*; D008962:Models, Theoretical; D017319:Photosensitizing Agents / Q000737:chemistry*; D012993:Solar Energy
chemical_list: D002227:Carbazoles; D004396:Coloring Agents; D005449:Fluorenes; D017319:Photosensitizing Agents