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Publication

Title:Electronic properties of anatase-TiO2 codoped by cation-pairs from hybrid density functional theory calculations
Authors:Run Long, Niall J. English, 2011
Abstract: We have attempted to modulate the band gap of anatase-titania using hybriddensityfunctionaltheory (DFT) calculations to examine cation codoping at two Ti sites by Al with either Nb or Ta, and by Cu with either Mo or W to achieve significant gap narrowing via creation of shallow gap states, without creating recombination centres. Cu- and Mo/W-doped systems exhibit larger gap-narrowing than those of Al- and Nb/Ta-codoped TiO2 owing to strong dā€“d repulsion in the former two cases. At the same time, codoping serves to decrease transparent conducting behavior relative to monodoping. Upon increasing the doping concentration, the gap-narrowing mechanisms and transparent conducting characteristics do not change.
ICHEC Project:Effects of electric and electromagnetic fields on nanoparticle-protein systems
Publication:Chemical Physics Letters 513 (4ā€“6), pp 218ā€“223, September 2011
URL: http://dx.doi.org/10.1016/j.cplett.2011.07.056
Status: Published

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