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
English, Niall J.
|Permanent link:||http://hdl.handle.net/10197/4903||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 ferrite; Absorption; Density functional theory; Optical 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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