The influence of π-linkers configuration on properties of 10-hexylphenoxazine donor-based sensitizer for dye-sensitized solar cell application - Theoretical approach

10-Hexylphenoxazine based dyes with A-(pi)(n)-D-(pi)(n)-A architecture is designed and investigated systematically for dye-sensitized solar cell (DSSC) application by Density Functional Theory (DFT) and Time dependent Density Functional Theory (TD-DFT). The designed sensitizers consist of 10-Hexylphenoxazine as electron donor and cyanoacrylic acid as an acceptor, connected by the Thiophene and Cyanovinyl pi-spacers configurations with symmetrical and asymmetrical form. The effect of pi-spacers configurations on the electronic and optical properties of the dyes is also investigated. The optimized structure, electronic properties and absorption characteristics of A-(pi)(n)-D-(pi)(n)-A dyes were investigated. The charge separation and polarization properties are analyzed by co-planarity, natural bond orbital (NBO), dipole moment and linear polarizability studies. The free energy change of electron injection and dye regeneration of the sensitizers are also calculated. The addition of a greater number of as-spacers improves the electronic, spectroscopic, optical, and free energy properties of the designed sensitizer. The DFT studies also reveal that the position of the pi-spacers plays an important role in the electronic and spectroscopic properties. (c) 2020 Elsevier Inc. All rights reserved.

Automated summary

The study systematically investigates 10-Hexylphenoxazine-based dyes with A-(pi)(n)-D-(pi)(n)-A architecture for DSSC application using DFT and TD-DFT. The electronic and optical properties of the designed sensitizers are analyzed, with a focus on pi-spacers configurations and their effect on charge separation and free energy properties.