DFT calculations on structural and electronic properties of Bi 2MO 6 (M = Cr, Mo, W)

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)166-172
Journal / PublicationRare Metals
Volume30
Issue numberSUPPL.1
Publication statusPublished - Mar 2011

Abstract

The electronic structure calculations were performed based on DFT for photocatalyst Bi 2MO 6 (M = Cr, Mo and W). The band-gap nature of Bi 2MO 6 is direct, and band-gaps are 1.045, 1.98 and 2.3 eV or 1.245, 1.96 and 2.2 eV, corresponding to whether adopt the Bi 5d states or not. The valence and conduction bands in all the three systems are mostly composed of M nd, O 2p and Bi 6p orbitals. Bi 5d states widen the valence- bands and conduction-bands of Bi 2MoO 6 and Bi 2WO 6. Bi 5d states of Bi2CrO6 narrow the valence-band, but do not change its conduction- band. The covalent behavior of Bi-O and M-O bonds is obvious in the three relaxed systems according to bond order values. Mulliken population analyses reveal that from Bi2CrO6 to Bi2WO6, the atomic populations of Bi increase while those of M decrease, showing the reduction in oxidative capability of Bi 2MO 6. © The Nonferrous Metals Society of China and Springer-Verlag Berlin Heidelberg 2011.

Research Area(s)

  • Band structure, Bi 2MO 6, Density functional theory, Density of states, Photocatalyst

Citation Format(s)

DFT calculations on structural and electronic properties of Bi 2MO 6 (M = Cr, Mo, W). / Lai, Kangrong; Wei, Wei; Dai, Ying; Ruiqin, Zhang; Huang, Baibiao.

In: Rare Metals, Vol. 30, No. SUPPL.1, 03.2011, p. 166-172.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review