Computational Design of Some TTF-Substituted Acene-Based Dyes for Solar Cell Application Using Hollow ZnO Quantum Dot as Acceptor

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Computational Design of Some TTF-Substituted Acene-Based Dyes for Solar Cell Application Using Hollow ZnO Quantum Dot as Acceptor

Computational and Theoretical Chemistry. 2018. Vol. 1136. P. 10–17.

Habib M., Saha S., Sarkar R., Pramanik A., Sarkar P., Pal S.

Using first principle methodologies we present here the judicious design of TTF-substituted acene based dyes for solar cell application while hollow ZnO quantum dots could be used as electron sink materials. By calculating the frontier energy level alignment, charge density distribution and optical absorption properties, we way out a route by which the tetrathiafulvalene (TTF) derivatives of different acene molecules could be better utilized for solar energy harvesting process. The major advantage of the present strategy is to use nontoxic ZnO an alternatives of TiO2 electron acceptor.

Language: English

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Keywords: Dye-sensitized solar cells (DSSCs)

Controlling the Charge Transfer and Recombination Dynamics in Hollow ZnO QD Based Dye Sensitized Solar Cell: An Insight from Ab Initio Simulation

Habib M., Ghosh N. N., Sarkar R. et al., Chemical Physics Letters 2018 Vol. 709 P. 21–25

First principle calculations are performed to study the charge transfer and recombination dynamics at the interface of dye-(ZnO)n hollow quantum dot (QD). It has been revealed that the extent of dye-ZnO interaction depends on the size of the QD which severely affects the driving force for charge transfer and recombination. The deep level conduction band of a particular ...

Added: November 19, 2025