Cubic TiO2 as a potential light absorber in solar-energy conversion -: art. no. 115101

Materials are currently sought for use in the photo-induced decomposition of water on crystalline electrodes. Titanium dioxide is valuable in this respect. The electronic structural properties of cubic TiO2 polymorphs were investigated by means of first-principles methods. We demonstrate that both fluorite- and pyrite-type TiO2 have important optical absorptive transitions in the region of the visible light. A cubic TiO2 phase that can efficiently absorb the sunlight would be an important candidate material for the development of the solar cells. Also, we present results on the Ti L edges for the two different titania forms. We predict that a qualitative spectroscopic discrimination of the cubic polymorphs can be achieved by following the Ti 2p-->3d x-ray transitions.