Computational study of the influence of second receptor unit on the performance of triphenylamine sensitized dyes

Abstract

In order to enhance the performance of triphenylamine sensitized dyes, six kinds of new D-A′-π-A dyes are designed by introducing the different second receptor unit A′ based on the dye B1 with D-π-A construction. Then the geometries optimization, charge distribution and energy level of the dyes are investigated by using density functional theory in the computational chemistry. The results show that all of the six designed dyes have stable structure. Due to the introduction of the second receptor unit, the band gaps are narrowed, and the absorption spectrum is broadened, causing red shit in the new dyes. Comparing with the B1(396.6nm), the red shits of the six kinds of dyes are B1-PDP(418.4 nm)<B1-Qu(452.7 nm)<B1-BTZ(469.3 nm)<B1-BTD(482.6 nm)<B1-DPP(522.0 nm)<B1-BOD(530.8 nm). The analysis results suggest that B1-BOD, B1-BTD, and B1-DPP might have higher efficiencies than the other dyes. The study can provide theoretical basis for the design and synthesis of good performance of dye molecules, and further enhance dye-sensitised cells photoelectric conversion efficiency.

Keywords

• computational chemistry
• density functional theory
• triphenylamine
• second receptor unit
• D-A′-π-A