A DFT/TD-DFT study on pyridine-anchored Schiff base molecules for DSSC applications

Abstract

The primary objective of this work is to examine the Schiff bases that are produced from pyridine-anchored molecules, with a specific focus on their potential utility in dye-sensitized solar cells (DSSC). The electrical, spectroscopic, and photovoltaic properties of dyes incorporating a pyridine anchor were calculated utilizing Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT). The geometries, electronic characteristics, and photovoltaic properties of the dyes under investigation were determined through the utilization of B3LYP/6-311++G(d,p) quantum chemical simulations. Theoretical studies have shown that the excitation energies and UV-Vis spectra of the examined dyes can be accurately predicted using TD-DFT calculations with the B3LYP method, employing 6-311++G(d,p) basis sets and the polarizable continuum model (PCM). The beneficial impact on the electron injection process and the renewal of the dye can be influenced by the energy levels of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of these dyes. The evaluation primarily focused on three key elements that are closely linked and equally important: the efficiency of light harvesting (LHE), the driving force for electron injection (ΔGinject), and the overall reorganization energy (λtotal).