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 ene

SUBMITTER: Bartkowiak A 

PROVIDER: S-EPMC8198604 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature