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Tuning the Electron‐Transport and Electron‐Accepting Abilities of Dyes through Introduction of Different π‐Conjugated Bridges and Acceptors for Dye‐Sensitized Solar Cells
Author(s) -
Li Yuanzuo,
Sun Chaofan,
Song Peng,
Ma Fengcai,
Yang Yanhui
Publication year - 2017
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201601101
Subject(s) - dye sensitized solar cell , thiophene , conjugated system , density functional theory , electron acceptor , photochemistry , excited state , acceptor , electron donor , intramolecular force , electron , chemistry , dipole , materials science , band gap , computational chemistry , optoelectronics , organic chemistry , polymer , atomic physics , electrode , electrolyte , catalysis , quantum mechanics , condensed matter physics , physics
A series of dyes, containing thiophene and thieno[3,2‐b]thiophene as π‐conjugated bridging units and six kinds of groups as electron acceptors, were designed for dye‐sensitized solar cells (DSSCs). The ground‐ and excited‐state properties of the designed dyes were investigated by using density functional theory (DFT) and time‐dependent DFT, respectively. Moreover, the parameters affecting the short‐circuit current density and open‐circuit voltage were calculated to predict the photoelectrical performance of each dye. In addition, the charge difference density was presented through a three‐dimensional (3D) real‐space analysis method to investigate the electron‐injection mechanism in the complexes. Our results show that the longer conjugated bridge would inhibit the intramolecular charge transfer, thereby affecting the photoelectrical properties of DSSCs. Similarly, owing to the lowest chemical hardness, largest electron‐accepting ability, dipole moment ( μ n o r m a l ) and the change in the energy of the TiO 2 conduction band ( Δ E C B ), the dye with a ( E )‐3‐(4‐(benzo[c][1,2,5]thiadiazol‐4‐yl)phenyl)‐2‐cyanoacrylic acid (TCA) acceptor group would exhibit the most significant photoelectrical properties among the designed dyes.