Publication date: 15th December 2014
Rutile is known to be photocatalytically active. However, its large band gap allows light absorption only in the UV region. Thus, it can only take advantage of a small portion of the solar spectrum. Moreover, the enery harvested per photon is much larger than the 1.23 eV that are required for water splitting.
Here, we explore how the electronic structure of rutile can be modified by doping using density-functional theory (DFT). We investigate rutile doped by a large series of transition metals. Moreover, we include substitutional doping and structures with lattice defects, such as vacancies or interstitials. The models are examined in terms of structure and energy. Moreover, we investigate spectroscopic details, most importantly the complex part of the dielectric function that relates to the absorption spectrum. Selected systems have been synthesized by flame spray pyrolysis, a technique that is suitable to produce highly doped species. The nanoparticles have been characterized carefully and spectroscopic data have been compared to the results of the DFT calculations.
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