4.4 Article

Molecular engineering of triphenylamine-based metal-free organic dyes for dye-sensitized solar cells

Journal

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 121, Issue 10, Pages -

Publisher

WILEY
DOI: 10.1002/qua.26620

Keywords

charge transfer; light‐ harvesting efficiency; solar cell; triphenylamine; V‐ J curve

Funding

  1. INSF [99000078]
  2. Iran National Science Foundation
  3. Research Council of Ferdowsi University of Mashhad

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This study investigated the photovoltaic properties of organic dyes based on triphenylamine with a D-pi-A structure theoretically. Different pi-conjugated systems and electron acceptors were found to affect the performance of dye-sensitized solar cells (DSSCs), with TC601 dye showing the best charge transfer distance and smallest overlap of electron-hole distribution. Spectroscopic analysis revealed that H-P and F-P dyes have higher molecular absorption coefficients, and TC202, TC203, F-P, and T-F dyes exhibit a red shift. P1B and TC601 dyes showed the highest open circuit voltage and short circuit current density values, respectively, making them the best candidates for use in DSSCs due to their maximum incident photon to current conversion efficiency.
In this study, the photovoltaic properties of the organic dyes based on triphenylamine having a D-pi-A structure including TC201, TC202, TC203, TC601, H-P, F-P, FF-P, T-F, and P1B were investigated theoretically. In this model, triphenylamine was used as an electron donor, cyanoacrylic acid, and benzoic acid as the electron acceptors, and anthracene phenyl, anthracene vinyl phenyl, anthracene ethynyl phenyl, ethynyl anthracene phenyl, styryl phenyl, styryl-2-fluorophenyl, styryl-2,6-difluorophenyl, styryl furan, and styryl as the pi-conjugated systems. The results show that a change in the pi-conjugated system and electron acceptor affect the properties of the dye-sensitized solar cell (DSSC). Also, TC601 dye having the ethynyl anthracene phenyl pi-conjugated system shows the highest charge transfer distance (D-CT) and the least overlap of the electron-hole distribution (S) in comparison with other dyes. Moreover, the presence of a triple bond in the vicinity of triphenylamine increases the resonance effect of the pi-electrons that facilitates the process of charge transfer in this dye. Spectroscopic analysis shows that H-P and F-P dyes have the higher molecular absorption coefficients and TC202, TC203, F-P, and T-F dyes show a red shift in comparison with other dyes. Moreover, the voltage-current curve of the studied dyes shows that the highest values of the open circuit voltage and short circuit current density are related to P1B and TC601 dyes, respectively. Finally, TC601 and P1B are proposed as the best candidates to be used in the DSSCs due to their maximum incident photon to current conversion efficiency.

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