Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study.

ABSTRACT: The growing energy demand speed up the designing of competent photovoltaic materials. Herein, five zinc phthalocyanine-based donor materials T1-T5 are designed by substituting various groups (isopropoxy, cyano, fluoro, methoxycarbonyl, and dicyanomethyl) around zinc phthalocyanine. B3LYP/6-31G (d,p) level density functional theory (DFT) was used to investigate the optoelectronic properties of five zinc phthalocyanine-based dyes T1-T5 for dye-sensitized solar cells. The designed molecule T1 shows maximum absorption wavelength (λ _max) in the absorption spectrum at 708.89 and 751.88 nm both in gaseous state and in THF (tetrahydrofuran) solvent. The E _g value of T1 (1.86 eV) is less than reference R, indicating a greater charge transfer rate for T1 among the

SUBMITTER: Siddique SA 

PROVIDER: S-EPMC9037920 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature