Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr, and BiOI
نویسندگان
چکیده
†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 Department of Materials Science and Engineering, Yonsei University, Seoul 120-749, Korea
منابع مشابه
Electronic structures and optical properties of BiOX (X = F, Cl, Br, I) via DFT calculations
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 ...
متن کاملA Strong Deviation from Vegard’s Rule: X-Ray Powder Investigations
The three quasi-binary phase systems BiOX–BiOY (X, Y = Cl, Br, I) have been investigated by X-ray powder methods. No quaternary phases were found in the three systems. BiOCl–BiOBr and BiOBr–BiOI form systems of unlimited mutual solubility. BiOCl–BiOI is a system of limited solubility at the iodine-rich side. In the BiOBr–BiOI system a strong deviation from Vegard’s rule is observed with respect...
متن کاملDFT 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...
متن کاملThe stabilities and electronic structures of single-layer bismuth oxyhalides for photocatalytic water splitting.
The stabilities and electronic/band structures of single-layer bismuth oxyhalides have been investigated by employing first-principles calculations. The results indicate that the single-layer bismuth oxyhalide materials, except for BiOF, have robust energetic and dynamical stabilities because of their low formation energies and the absence of imaginary frequencies within the entire Brillouin zo...
متن کاملSpatial separation of photo-generated electron-hole pairs in BiOBr/BiOI bilayer to facilitate water splitting
The electronic structures and photocatalytic properties of bismuth oxyhalide bilayers (BiOX1/BiOX2, X1 and X2 are Cl, Br, I) are studied by density functional theory. Briefly, their compositionally tunable bandgaps range from 1.85 to 3.41 eV, suitable for sun-light absorption, and all bilayers have band-alignments good for photocatalytic water-splitting. Among them, heterogeneous BiOBr/BiOI bil...
متن کامل