The influence of Ti and Si doping on the structure, morphology and photo-response properties of α-Fe2O3 for efficient water splitting: experiment and first-principle calculations

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Title: The influence of Ti and Si doping on the structure, morphology and photo-response properties of α-Fe2O3 for efficient water splitting: experiment and first-principle calculations
Authors: Rahman, Mahfujur
Wadnerkar, Nitin
English, Niall J.
MacElroy, J. M. Don
Permanent link: http://hdl.handle.net/10197/5226
Date: 30-Jan-2014
Abstract: Ti- 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.
Funding Details: Science Foundation Ireland
Type of material: Journal Article
Publisher: Elsevier
Copyright (published version): 2013 Published by Elsevier B.V.
Keywords: Photocurrent;Density functional theory;Optical properties
DOI: 10.1016/j.cplett.2013.12.021
Language: en
Status of Item: Peer reviewed
Appears in Collections:Chemical and Bioprocess Engineering Research Collection

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