3-7 July 2023
University of Zululand
Africa/Johannesburg timezone
The Proceedings of SAIP2023 Published: 20 December 2023

Density functional theory study of Porphyrin dye molecule adsorbed on TiO2 (010) Anatase surface.

5 Jul 2023, 11:20
20m
University of Zululand

University of Zululand

Oral Presentation Track F - Applied Physics Applied Physics

Speaker

Ronel Ronella Randela (University of Venda)

Description

Dye-sensitized solar cells (DSSCs) have attracted considerable attention in recent years as they offer the possibility of low-cost conversion of photovoltaic energy. DSSCs use the dye molecules adsorbed on the TiO2 semiconductor in nanoarchitecture with the role of absorbing photons from the sun. In this study, Density functional theory (DFT) has been used to study the geometric, electronic, and optical properties of Pheophytin dye and its adsorption behaviour on (010) TiO2 anatase surface. The generalized gradient approximation (GGA) was used in the scheme of Perdew-Burke Ernzerhof to describe the exchange-correlation function as implemented in the CASTEP package in the material studio of BIOVIA. The results obtained show that Pheophytin dye molecules can improve the efficiency of DSSCs as they show an absorption shift to the near-infrared region, which increases the absorption range on the visible solar spectrum.

Key words: DSSC, DFT, Porphyrin Dye

Level for award;(Hons, MSc, PhD, N/A)?

MSc

Apply to be considered for a student ; award (Yes / No)? YES

Primary author

Ronel Ronella Randela (University of Venda)

Co-authors

Tshifhiwa Steven Ranwaha (University of Venda) Lutendo Mathomu (University of Venda) Rapela Maphanga (CSIR) Nnditshedzeni Eric Maluta (University of Venda)

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