Improved photovoltaic performance of phosphonic acid-based sensitized solar cells via an electron-withdrawing moiety: A density of functional theory study

In this study, the photovoltaic properties and the effects of modifying phosphonic acid-based dye-sensitized solar cell (DSSC) via an electron-withdrawing moiety were theoretically investigated using density functional theory methodology. According to the results, the inclusion of the C(sic)C and the electron-withdrawing CN moieties exhibits a decrease in the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap and a redshift in the absorption spectra. The photoelectric conversion efficiency (PCE) for the T4BTD-A dye was estimated to be about 6.57% under the standard AM 1.5G solar radiation, which is in excellent agreement with its measured value of 6.40%, suggesting that the calculation scheme is consistent. In addition, the predicted PCE value after elongation of T4BTD-A by C(sic)C and cyanure (CN) has increased to 7.11% and (7.82%, 8.09%), respectively. The addition of CN electron-withdrawing moiety also enhances the PCE of the studied dyes, while the position of CN moiety has a slight effect on the PCE of the studied dyes. Finally, the calculation suggests that the CCCN1 and CCCN2 are good candidates as efficient sensitizers for DSSC applications.

Automated summary

In this study, the effects of modifying phosphonic acid-based dye-sensitized solar cells (DSSC) with electron-withdrawing moieties were investigated using density functional theory. The results show that introducing C(sic)C and CN moieties can decrease the HOMO-LUMO gap, shift the absorption spectra, and improve the photoelectric conversion efficiency. Additionally, the prediction of PCE values after elongation of T4BTD-A by C(sic)C and CN moieties is promising for enhancing the efficiency of DSSC applications.