Associate's CMSP Seminar: "Ab-initio study of H-doping and Oxygen vacancy in TiO2"
Starts 27 Aug 2013 12:00
Ends 27 Aug 2013 20:00
Central European Time
Adriatico Guest House Giambiagi Lecture Hall
Strada Costiera, 11
I - 34151 Trieste (Italy)
Titanium dioxide (TiO2¬) is a widely used material with many industrial applications. Because of the photocatalytic activity and environmental compatibility, it has tremendous potential applications in solar cells, dye industries, electronic devices, sensors and transformers. Density functional - pseudopotential calculations were performed to study the effect of hydrogen doping in bulk, and also H-doping and oxygen vacancy on electronic structure and stability of (001) surface of TiO2 in the anatase phase. In the framework of ab-initio atomistic thermodynamic, we argue that the anatase TiO2 prefers a defected oxygen layer termination in the (001) direction. The obtained electronic structures indicate that deep hydrogen doping in this stable termination creates a mid-gap state about 0.52 eV below the conduction band and hence decreases the band gap of the system. This phenomenon may explain the enhanced photocatalytic activity of the anatase TiO2 (001) surface after hydrogenation.
ICTP - Strada Costiera, 11
I - 34151 Trieste Italy (+39) 040 2240 111 firstname.lastname@example.org