The Effect of Donor Group Rigidification on the Electronic and Optical Properties of Arylamine-Based Metal-Free Dyes for Dye-Sensitized Solar Cells: A Computational Study

Liezel L. Estrella, Mannix P. Balanay, Dong Hee Kim

    Research output: Contribution to journalArticlepeer-review

    32 Citations (Scopus)

    Abstract

    One of the most significant aspects in the development of dye-sensitized solar cells is the exploration and design of high-efficiency and low-cost dyes. This paper reports the theoretical design of various triphenylamine analogues, wherein the central nitrogen moiety establishes an sp2-hybridization, which endows a significant participation in the charge-transfer properties. Density functional theory (DFT) and time-dependent DFT methodologies were utilized to investigate the geometry, electronic structure, photochemical properties, and electrochemical properties of these dyes. Different exchange-correlation functionals were initially evaluated to establish a proper methodology for calculating the excited-state energy of the reference dye, known as DIA3. Consequently, TD-LC-ωPBE with a damping parameter of 0.175 Bohr-1 best correlates with the experimental value. Four new dyes, namely, Dhk1, Dhk2, Dhk3, and Dhk4, were designed by modifying the rigidity of the donor moiety. According to the results, altering the type and position of binding in the donor group leads to distinct planarity of the dyes, which significantly affects their properties. The designed Dhk4 dye showed more red-shifted and broadened absorption spectra owing to the enhanced coplanarity between its donor and π-bridge moiety, which brings an advantage for its potential use as sensitizer for photovoltaic applications.

    Original languageEnglish
    Pages (from-to)5917-5927
    Number of pages11
    JournalJournal of Physical Chemistry A
    Volume120
    Issue number29
    DOIs
    Publication statusPublished - Jul 28 2016

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

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