How Can the Introduction of Zr4+ Ions into TiO2 Nanomaterial Impact the DSSC Photoconversion Efficiency? A Comprehensive Theoretical and Experimental Consideration

Abstract

A series of pure and doped TiO2 nanomaterials with different Zr4+ ions content have been synthesized by the simple sol-gel method. Both types of materials (nanopowders and nanofilms scratched off of the working electrode’s surface) have been characterized in detail by XRD, TEM, and Raman techniques. Inserting dopant ions into the TiO2 structure has resulted in inhibition of crystal growth and prevention of phase transformation. The role of Zr4+ ions in this process was explained by performing computer simulations. The three structures such as pure anatase, Zr-doped TiO2, and tetragonal ZrO2 have been investigated using density functional theory extended by Hubbard correction. The computational calculations correlate well with experimental results. Formation of defects and broadening of energy bandgap in defected Zr-doped materials have been confirmed. It turned out that the oxygen vacancies with substituting Zr4+ ions in TiO2 structure have a positive influence on the performance of dye-sensitized solar cells. The overall photoconversion efficiency enhancement up to 8.63% by introducing 3.7% Zr4+ ions into the TiO2 has been confirmed by I-V curves, EIS, and IPCE measurements. Such efficiency of DSSC utilizing the working electrode made by Zr4+ ions substituted into TiO2 material lattice has been for the first time reported.

A Review of Advances on Natural Dye Sensitized Solar Cells (NDSSCs)

“…Krishnapriya et al, investigated the effect of cobalt doping on the photoanode of a DSSC and recorded a power conversion efficiency of 6.86 % [13]. Research by Bartkowiat et al recorded an improved conversion efficiency of 8.63 % with a zirconium doped photoanode [14].…”

A High-Performing Nanostructured Ir Doped-TiO2 for Efficient Photocatalytic Degradation of Gaseous Toluene

“…The results showed that the Mn-doped TiO 2 has the highest benzene decomposition efficiency (~58%) in the range of investigated materials. Several studies worked on photocatalytic enhancement by doping other metals were also carried out [13][14][15][16][17][18][19][20][21]. However, the results were limited because the band gap was sufficiently large (E g > 3.0 eV) and the surface area was relatively low (<100 m 2 /g) [13][14][15][16] due to using the sol-gel method combined with high-temperature heating (>500 • C).…”