Research Paper on Responses of (Zn0.33Nb0.67)xTi1xO2 to Dielectrics Chemical Combustion-Processed Ceramics: DFT and Experimental Methods

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Title: Responses of (Zn0.33Nb0.67)xTi1xO2 to Dielectrics Chemical Combustion-Processed Ceramics: DFT and Experimental Methods

Abstract: ZNTO, or (Zn, Nb)-codoped TiO2, was successfully created by a straightforward combustion process, and the resulting ceramic was sintered with a very dense microstructure. The doped atoms were uniformly dispersed, and a Raman spectrum confirmed the presence of oxygen vacancies. The outer surface layer had a small impact on the dielectric properties, and it was discovered that the ZNTO ceramic was a result of thermally activated giant dielectric relaxation. Theoretical calculations using the density functional theory (DFT) showed that it is preferable from an energy standpoint to position the zinc atoms close to the oxygen vacancy (Vo) position to form a triangle (called the ZnVoTi defect). Additionally, this flaw cluster was in opposition to the diamond shape (called the 2Nb2Ti defect). However, there was no correlation between these two categories of defects. Therefore, it theoretically supports the claim that the ZNTO structure cannot produce electron-pinned defect-dipoles (EPDD). Instead of being a result of the EPDD effect, the giant dielectric property of the (Zn0.33Nb0.67)xTi1xO2 ceramics may be the result of interfacial polarization along with electron hopping between the Zn2+/Zn3+ and Ti3+/Ti4+ ions. It was also established that the surface barrier-layer capacitor (SBLC) had a negligible impact on the ZNTO ceramics’ enormous dielectric properties. Improved dielectric properties, which have a significant benefit for practical applications and devices, can result from the annealing process.

Keywords: TiO2; electron hopping; dielectric constant; loss tangent; DFT

Paper Quality: SCOPUS / Web of Science Level Research Paper

Subject: Chemistry

Writer Experience: 20+ Years

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