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Issue 32, 2014
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Blue absorption and red emission of Bi2+ in solids: strongly spin–orbit coupled 6p levels in low symmetry fields

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Abstract

Wave function embedded cluster ab initio calculations on a (BiO8)14− cluster under the effects of a high symmetry Oh confinement potential are used to study the energies of the 2P1/2, 2P3/2(1), and 2P3/2(2) spin–orbit coupling levels of the 6s26p configuration of Bi2+ in Oh, D4h, D2h, D4, D2d, D2, S4, C4v, C4, C3v, C2v, C2, Cs, and C1 fields, together with the 2P1/22P3/2(1) and 2P1/22P3/2(2) absorption oscillator strengths and the 2P3/2(1) radiative lifetime. These levels are responsible for the blue absorptions and the red-orange emissions produced when Bi2+ is doped in borates, phosphates, sulphates, and other hosts. It is found that the splitting of 2P3/2 is mainly due to the tetragonal D4h and orthorhombic D2h components of the actual field. It is enhanced by Bi going towards two or four ligands. The intensities of the 2P1/22P3/2(1) and 2P1/22P3/2(2) absorptions are mostly induced by the Bi displacements and by tetragonal scalenoidal D2d fields. The most favorable fields for a large splitting of the 2P3/2 level that can drive a red shift of the 2P3/2(1) → 2P1/2 emission are the C2v and Cs fields resulting from the combination of D2h orthorhombic fields and Bi approaching two or four ligands on the main orthorhombic planes.

Graphical abstract: Blue absorption and red emission of Bi2+ in solids: strongly spin–orbit coupled 6p levels in low symmetry fields

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The article was received on 30 Apr 2014, accepted on 02 Jul 2014 and first published on 02 Jul 2014


Article type: Paper
DOI: 10.1039/C4CP01873G
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2014,16, 17305-17314
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    Blue absorption and red emission of Bi2+ in solids: strongly spin–orbit coupled 6p levels in low symmetry fields

    L. Seijo and Z. Barandiarán, Phys. Chem. Chem. Phys., 2014, 16, 17305
    DOI: 10.1039/C4CP01873G

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