Photo-active and optical properties of bismuth ferrite (BiFeO3): an experimental and theoretical study

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Title: Photo-active and optical properties of bismuth ferrite (BiFeO3): an experimental and theoretical study
Authors: McDonnell, Kevin
Wadnerkar, Nitin
English, Niall J.
et al.
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Date: May-2013
Online since: 2013-11-12T09:04:03Z
Abstract: An experimental and a hybrid density functional theory study of the photo-active and optical properties of bismuth ferrite are presented. Phase-pure photo-catalytically active BFO was prepared experimentally with a 28% degradation of methyl orange observed over a 7- hour period. Direct and indirect band gaps were measured to be 2.10 and 1.92 eV, respectively. BFO was also studied computationally with the use of hybrid density functional theory, quite suitable for such a multiferroelectric material. This led to excellent, semiquantitative agreement between hybrid DFT and experimental approaches for absorption coefficients.
Funding Details: Science Foundation Ireland
Type of material: Journal Article
Publisher: Elsevier
Journal: Chemical Physics Letters
Volume: 572
Start page: 78
End page: 84
Copyright (published version): 2013 Elsevier
Keywords: Bismuth ferriteAbsorptionDensity functional theoryOptical properties
DOI: 10.1016/j.cplett.2013.04.024
Language: en
Status of Item: Peer reviewed
Appears in Collections:Mechanical & Materials Engineering Research Collection

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