Journal
CHEMICAL PHYSICS LETTERS
Volume 572, Issue -, Pages 78-84Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2013.04.024
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Funding
- Science Foundation Ireland (SFI) [10/RFP/MTR2868]
- Precision Strategic Research Cluster Grant [08/SRC/I1411]
- SFI [07/SRC/B1160]
- Science Foundation Ireland (SFI) [10/RFP/MTR2868] Funding Source: Science Foundation Ireland (SFI)
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An experimental and a hybrid density functional theory study of the photo-active and optical properties of bismuth ferrite (BFO) are presented. Phase-pure photo-catalytically active BFO was prepared experimentally with a 28% degradation of methyl orange observed over a 7-h 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, semi-quantitative agreement between hybrid DFT and experimental approaches for absorption coefficients. (C) 2013 Elsevier B.V. All rights reserved.
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