Computational analysis of carbazole-based newly efficient D-π-A organic spacer dye derivatives for dye-sensitized solar cells

In this study, the newly designed organic dyes (CBS1-CBS3) were designed by the donor (D), pi-linkers (pi) and acceptor (A) to forming the D-pi-A structure. Besides, the screened efficient spacer dye sensitizers were simulated by the density functional theory (DFT) and time-dependent DFT (TD-DFT) methods for dye-sensitized solar cell (DSSC) application. First, the optical absorption peak of CB1 dye was analyzed by the different exchange-correlation (XC) and long-range corrected (LC) functionals with 6-31G(d) basis set. As a result of functional, TD-CAM-B3LYP method nearly well matched with the literature data of CB1. The computational outcomes were shown that the highest occupied molecular orbitals (HOMOs) and lowest unoccupied MOs (LUMOs) of the CBS1-CBS3 dyes confirmed useful response on the electron injection (Delta G(inject)) and dye regeneration (Delta G(reg)). Therefore, the short-circuit current density (J(SC)) key factors of the light harvesting efficiency (LHE), Delta G(inject) and Delta G(reg) in CBS1-CBS3 dye derivatives were superior performance of the DSSCs. In addition to the highest vertical dipole moment (mu(normal)) and open circuit photovoltage (eV(OC)) of the planned dyes were better performance for DSSCs. Hence, it benefits to higher efficiency. The present theoretical investigation results demonstrate that all the D-pi-A dyes may be capable sensitizers for DSSC application.

Automated summary

This study investigates the application of newly designed organic dyes in dye-sensitized solar cells. Through computational simulations, the optical absorption characteristics and response to electron injection and dye regeneration were analyzed, showing promising performance of these dyes in DSSCs.