The Influence of Different Electron-Donating Groups on the Properties of Perovskite Solar Cell Hole Transport Materials

We conducted theoretical research on the promising experimental HTM molecule C3-D (with rhodanine dithiophene as the core and triarylamine as the donor) and the molecule designed by replacing triarylamine with diarylamine based on this molecule (named C3-DZ) using quantum chemistry methods. In comparison with the experimental molecule C3-D, the design molecule C3-DZ shows a lower HOMO level, and matches well with the perovskite level. The reduced chemical potential and increased chemical hardness of C3-DZ help to improve the chemical stability of the molecule. And the blue shift in molecule C3-DZ's absorption spectrum is designed to reduce the possibility of competing with perovskite to absorb visible light. Furthermore, the design molecule C3-DZ has higher hole mobility than the experimental molecule C3-D.