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We address one of the main challenges to TiO2-photocatalysis, namely band gapnarrowing, by combining nanostructural changes with doping. With this aim wecompare TiO2's electronic properties for small 0D clusters, 1D nanorods andnanotubes, 2D layers, and 3D surface and bulk phases using differentapproximations within density functional theory and GW calculations. Inparticular, we propose very small (R < 0.5 nm) but surprisingly stablenanotubes with promising properties. The nanotubes are initially formed fromTiO2 layers with the PtO2 structure, with the smallest (2,2) nanotube relaxingto a rutile nanorod structure. We find that quantum confinement effects - asexpected - generally lead to a widening of the energy gap. However,substitutional doping with boron or nitrogen is found to give rise to(meta-)stable structures and the introduction of dopant and mid-gap stateswhich effectively reduce the band gap. Boron is seen to always give rise ton-type doping while depending on the local bonding geometry, nitrogen may giverise to n-type or p-type doping. For under coordinated TiO2 surface structuresfound in clusters, nanorods, nanotubes, layers and surfaces nitrogen gives riseto acceptor states while for larger clusters and bulk structures donor statesare introduced.

Stability and Electronic Properties of TiO2 Nanostructures With and Without B and N Doping