Rahman, MahfujurMahfujurRahmanWadnerkar, NitinNitinWadnerkarEnglish, Niall J.Niall J.EnglishMacElroy, J. M. DonJ. M. DonMacElroy2014-01-132014-01-132013 Publi2014-01-30Chemical Physics Lettershttp://hdl.handle.net/10197/5226Ti- and Si- doping effects on morphology, structure, optical and photo-response of α-Fe2O3 nanoscale coatings from atmospheric-pressure chemical vapour deposition (APCVD) have been studied. Si- and Ti-doping led to larger clusters with finer grains and smaller clusters with larger grains, respectively. Photocurrent performance was increased remarkably by doping, especially Si. Excellent agreement was found for band gaps and optical properties compared to hybrid-Density Functional Theory. Substitutional replacement of Fe by Si shrinks the volume more than Ti-doping; it is conjectured that this affects hopping probability of localised charge-carriers more and leads to enhanced photocurrent activity for Si-doping, supported by experiment.enThis is the author’s version of a work that was accepted for publication in Chemical Physics Letters. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Chemical Physics Letters (Volume 592, 30 January 2014, Pages 242-246) DOI: 10.1016/j.cplett.2013.12.021 Elsevier B.V.PhotocurrentDensity functional theoryOptical propertiesJournal Article59230 January 201424224610.1016/j.cplett.2013.12.0212013-12-18https://creativecommons.org/licenses/by-nc-nd/3.0/ie/