Journal
PHYSICAL REVIEW LETTERS
Volume 97, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.97.166803
Keywords
-
Categories
Ask authors/readers for more resources
It has been experimentally observed that a bridging oxygen vacancy on the rutile TiO2(110) surface introduces localized Ti(3+)3d(1) states about 1 eV below the conduction band which are not removed upon dissociation of a water molecule and formation of a pair of hydroxyl groups. Density functional calculations based on pure exchange-correlation functionals have not been able to satisfactorily reproduce and analyze these findings. Here we show that a correct description of the localized defect states on reduced and hydroxylated TiO2(110) is achieved only if proper geometry relaxation is accounted for using hybrid exchange functionals. We confirm the electron trapping nature of Ti(OH) groups but find no evidence that these defects should also act as hole traps by formation of Ti4+(OH)(.) radicals.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available