|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Pan American Materials Congress: Materials for Green Energy
||Defect Engineering for Strong Photocatalysis of TiO2 Nanoparticles with Dopants: DFT Calculations and Experimental Verifications
||Heechae Choi, Sovann Khan, So Hye Cho, Taeseup Song
|On-Site Speaker (Planned)
Donor dopants in oxides are expected to tune optical and electrical properties. However, in most cases, the optical and electrical properties of the donor-doped TiO<SUB>2</SUB> crystals are not uniform, which retards the reliable productions of highly functional materials. The main reasons mostly lie in the formation of charge-compensating defects and defect-like doping formations as implied by many of experimental evidences. Here, we investigate the defect equilibria in Nb-doped anatase TiO<SUB>2</SUB> crystal, using density functional theory (DFT) calculations and thermodynamic modelling. We found that the formation of (Nb<SUB>Ti</SUB>-V<SUB>Ti</SUB>)<SUP>3-</SUP> counterpart for Nb<SUB>Ti</SUB><SUP>+</SUP> reduces band gap of TiO<SUB>2</SUB> by 0.1 eV and increased photocatalytic and photovoltaic efficiencies in O-rich conditions. Our experiments demonstrated that the O2-annealing narrows band gap of Nb-doped TiO<SUB>2</SUB> particle and strongly enhances the photocatalytic activity, which are very well consistent with our prediction from DFT calculations.
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