Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr, and BiOI
نویسندگان
چکیده
منابع مشابه
Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr, and BiOI
†University College London, Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, UK ‡Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, UK ¶Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, UK §Global E3 Institute and...
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Based on the density functional theory (DFT), the lattice constants and atomic positions of BiOX (X = F, Cl, Br, I) species have been optimized, and the electronic and optical properties of the relaxed species have been calculated, with Bi 5d states considered or not. Relaxation generally results in the shrinkage in a and the expansion of c. Relaxed BiOCl, BiOBr, and BiOI present indirect band ...
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15 صفحه اولDFT calculations on the electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts with and without semicore Bi 5d states
The electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts have been calculated with and without Bi 5d states using the experimental lattice parameters, via the plane-wave pseudopotential method based on density functional theory (DFT). BiOF exhibits a direct band gap of 3.22 or 3.12 eV corresponding to the adoption of Bi 5d states or not. The indirect band gaps of BiOCl, BiOBr, and Bi...
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ژورنال
عنوان ژورنال: Chemistry of Materials
سال: 2016
ISSN: 0897-4756,1520-5002
DOI: 10.1021/acs.chemmater.6b00349