Electronic Structures of Cu/S Co-doped/Anatase TiO 2 by First-principles

Abstract

The structural parameters, band structures and density of states of anatase TiO 2 co-doped with Cu and S were calculated by first-principles based on the density functional theory. The results indicate that the volumes of the co-doped TiO 2 increase due to the lattice distortion. The calculated X-ray diffraction pattern shows that the crystal phase of TiO 2 is still kept as anatase after Cu and S co-doping. The band gap of TiO 2 broadened when S substitutes for Ti or O along with Cu substitutes for Ti. The calculated partial density of states shows that the impurity energy levels mainly come from the Cu 3d and S 3p orbital. The calculated results may provide some theoretical foundations for the photocatalytic activity enhancement of TiO 2 co-doped with Cu and S.

Flexible Nanocomposites Comprised of Poly(dimethylsiloxane) and High-Permittivity TiO2 Nanoparticles Doped with La3+/Cu+ for Dielectric Applications

“…La 3+ -and Cu + -doped TiO 2 nanoparticles were also synthesized through the same procedure as that above. Here, the requisite amount of La 2 O 3 /Cu 2 O was added to the mixture of solvents (HCl + ethanol + DI water) before the addition of Ti(O-iPr) 4 , where these oxides were dissolved in the above solvents after 10 min of stirring. The dopant (La 2 O 3 /Cu 2 O) concentration in TiO 2 particles was 1 wt %.…”

“…This oxide also has other applications like pigment, novel solar cells, hydrogen storage and production, and so on. , In the past decade, the preparation and modification of nanosized TiO 2 particles have shown significant importance in the field of photocatalysis and semiconductor industries. Doping is a modification technique and can improve different properties of an undoped TiO 2 matrix like the photocatalytic effect and electrical properties. − The doping of transition-metal ions into the TiO 2 matrix was often carried out to improve the photocatalytic activity by improved photoexcitation and/or reduced electron/hole recombination . The doping of transition-metal or rare-earth elements can improve the dielectric properties of the starting oxide materials.…”

TiO2 Gas Sensors Combining Experimental and DFT Calculations: A Review

“…Bandwidth changes the most quickly after stimulant use because the first principle can show changes before and after doping [ 103 ]. The bandgap maps obtained by doping with different elements are different from those given by Yi Wu [ 104 ].…”