Density functional theory study of carbazole dyes: Potential application of carbazole dyes in dye-sensitized solar cells

AS Beni, M Zarandi, B Hosseinzadeh, AN Chermahini, Journal of Molecular Structure 1164, 155-163, 2018

Dyes applied in dye synthesized solar cells are an important class of organic compounds. In order to extension novel dyes, three organic dyes (TB-CH, TB-CB and DTB-CB) which contain hexyl and butyl moieties as a branch and thiobarbutiric acid moiety as an electron acceptor, connected by carbazole unit have been studied. We report the synthesis, molecular structures, and study of adsorption of dyes on TiO₂ anatase by density functional theory (DFT). Molecular orbital analysis study indicated all dyes can give suitable electron injection from their LUMO orbitals to the TiO₂ conduction band. Also, dyes were investigated by UV spectroscopy and cyclic voltammetry (CV). The synthesized dyes were characterized extensively by IR, ¹HNMR, ¹³CNMR, mass spectroscopy and CHN analysis. Results of Photo physical, electrochemical properties and density functional theory investigation indicated TB-CH, TB-CB and DTB-CB have potential for application in dye sensitized solar cell. The adsorption energy of each dye/TiO₂ complex was −1.05, −1.01 and −1.00 eV for TB-CH, TB-CB and DTB-CB, respectively.

 https://www.sciencedirect.com/science/article/abs/pii/S0022286018302485