A theoretical study on the electronic state distribution of Boron/Yttrium single doped or co-doped titanium dioxide based on first principles

Boron (B) and yttrium (Y) single/co-doped titanium dioxide (TiO2) nanoparticles were prepared by a sol-gel method followed by calcination at 600 degrees C. The results show TiO2 doped with B and Y ions can reduce the crystallite size, improve the specific surface area and broaden the optical response range. The calculation results of density of states and charge density reveal that B doping leads to electron redistribution of the O 2p state and promotes the ability of the surrounding Ti 3d and Y 5d state to capture electrons.

Automated summary

Doping of B and Y ions in TiO2 nanoparticles can enhance their properties by reducing crystallite size, improving specific surface area, and broadening the optical response range. Density of states and charge density calculations indicate that B doping redistributes electrons in the O 2p state, promoting the ability of surrounding Ti 3d and Y 5d states to capture electrons.