Effect of π-Bridge in D–π–A Architecture and Adsorption of Phenothiazine Dyes on TiO2 Nanocrystalline for Dye-Sensitized Solar Cells: A DFT Approach

Abstract

In this work, the impact of extending [Formula: see text]-bridge and the adsorption of dyes on the nanocrystalline surface of TiO2 on photovoltaic parameters in dye-sensitized solar cells (DSSCs) has been explored. The dyes comprise phenothiazine (donor), along with benzene, furan, thiophene and selenophene ([Formula: see text]-spacers), and cyanoacrylic acid anchoring group (acceptor). The dye geometries, charge transference, and electronic characteristics were investigated using density functional theory (DFT). The impact of extended [Formula: see text]-bridge in conjugated systems was explored in dyes along with dyes adsorbed on TiO2 nanocrystalline surface (dye@TiO[Formula: see text]. For the architecture D–[Formula: see text]–A in this work, the dyes are effectively adsorbed on the TiO2 nanocrystalline surface. The energy gap between HOMO and LUMO (HLG), ionization potential (IP), reorganization energies ([Formula: see text], electron affinity (EA), photovoltaic parameters, adsorption energy (AE), and total density of state (TDOS) are simulated theoretically. Additionally, our investigation illustrates that the studied organic photosensitizer dyes may have improved photovoltaic characteristics and are suitable applicants for efficient charge transportation in organic electronic materials.