SAIP2025

DFT Study of the (210) TiO₂ Brookite Surface Doped with V and Zr for Application in DSSCs

Not scheduled

1h

Solomon Mahlangu House (University of the Witwatersrand, Johannesburg)

Oral Presentation Track F - Applied Physics Applied Physics

Speaker

Tshifhiwa Ranwaha (University Of Venda)

Description

Dye-sensitized solar cells (DSSCs) present a promising photovoltaic technology due to their cost-effectiveness, high efficiency, and flexible device design. DSSCs generally use titanium dioxide (TiO₂) as a photoanode material. Brookite TiO2 phase provides special electrical characteristics fit for maximum solar energy conversion. However, the broad bandgap of bulk TiO₂ limits its absorption in the visible light range.
In this work, density function theory has been used to explore the properties of (210) TiO₂ brookite surface doped with vanadium (V) and zirconium (Zr). Generalized gradient approximation was used to define the exchange-correlation function within the scheme of Perdew-Burke Ernzerhof, as implemented in Material Studio. The results show that doping greatly lowers the energy bandgap of TiO₂ Brookite (210) surface, therefore improving the visible light absorption. Also, doped surfaces show less reflectance, desired for light harvesting. From computation of formation energies, the stability of the doped systems is verified as V and Zr dopants efficiently integrate into the TiO₂ surface without sacrificing structural integrity. The study reveals that Vand Zr doping enhances the optical and electrical characteristics of the TiO₂ Brookite (210) surface, therefore offering a suitable material for effective DSSC uses.
Keywords: Semiconductor, band gap, density functional theory, dye-sensitized solar cells, TiO2 brookite.