Efficient D-π-π-A-Type Dye Sensitizer Based on a Benzothiadiazole Moiety: A Computational Study

The design of highly efficient sensitizers is one of the most significant areas in dye-sensitized solar cell (DSSC) research. We studied a series of benzothiadiazole-based D-& pi;-& pi;-A organic dyes, putting emphasis on the influence of the donor moiety on the DSSC's efficiency. Using (linear-response time-dependent) density functional theory ((TD)DFT)) with the CAM-B3LYP functional, different donor groups were characterized in terms of electronic absorption spectra and key photovoltaic parameters. As a reference, a dye was considered that had a benzothiadiazole fragment linked via thiophene rings to a diphenylamine donor and a cyanoacrylic-acid acceptor. The different systems were first studied in terms of individual performance parameters, which eventually aggregated into power conversion efficiency. Only the amino-substituted species showed a modest increase, whereas the dimethylamino case showed a decrease.

Automated summary

The design of efficient sensitizers is crucial for dye-sensitized solar cell (DSSC) research. In this study, we focused on the influence of different donor groups on DSSC efficiency using density functional theory and electronic absorption spectra. Our results showed that only the amino-substituted species exhibited a modest increase in efficiency, while the dimethylamino case showed a decrease.