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

摘要

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.