Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study

Abstract

Cyanidin is widely considered as a potential natural sensitizer in dye-sensitized solar cells due to its promising electron-donating and electron-accepting abilities and cheap availability. We consider modifications of cyanidin structure in order to obtain broader UV-Vis absorption and hence to achieve better performance in DSSC. The modified molecule consists of cyanidin and the benzothiadiazolylbenzoic acid group, where the benzothiadiazolylbenzoic acid group is attached to the cyanidin molecule by replacing one hydroxyl group. The resulting structure was then computationally simulated by using the Spartan'10 software package. The molecular geometries, electronic structures, absorption spectra, and electron injections of the newly designed organic sensitizer were investigated in this work through density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations using the Gaussian'09W software package. Furthermore, TDDFT computational calculations were performed on cyanadin and benzothiadiazolylbenzoic acid separately, as reference. The computational studies on the new sensitizer have shown a reduced HOMO-LUMO gap; bathochromic and hyperchromic shifts of absorption spectra range up to near-infrared region revealing its enhanced ability to sensitize DSSCs.

Green approach for the fabrication of a ternary nanocatalyst (Ag-ZnONPs@Cy) for visible light-induced photocatalytic reduction of nitroarenes to aminoarenes

“…The computed range for wavelength lies between approximately 300 nm to 700 nm, and the associated band gap energy is estimated to be within the range of 2.1 to 2.81 eV. 51–54 In light of the outcomes documented in existing literature, it is reasonable to anticipate that the cyanidin dye can serve effectively as a sensitizer for activating metal oxides with broadband gap energies within the visible light spectrum.…”

Time‐dependent density functional theory investigations on structural modification in carbazole‐based organic photosensitizers to improve electron injection in dye‐sensitized solar cell

“…The analysis exhibited a red shift in spectral peaks as the polarity of the solvent is increased, which depends on the properties of solvents and hydrogen bonding between solvent‐solute and solute‐solute molecules. [ 43,82,83 ] The amount of solvent has also affected the oscillator strength in addition to the excitation energy of the photoactive species.…”

Molecular interaction of natural dye based on Zea Mays and Bixa Orellana to nanocrystalline TiO2 into dye sensitized solar cells.

“…Natural dyes, including plant colorants such as anthocyanins [4][5][6][7][8][9][10][11][12], betalains [13][14][15][16], chlorophyll [17][18][19][20][21] and carotenoids [22][23][24], have already been targeted in many studies. For this particular work, two natural products from Peru have been used.…”