First Principles Calculations on Electronic Structures and Optical Absorption Properties of Non-metal Doped BiOCl†

doi:10.7503/cjcu20140676

Abstract

Abstract:

The band structures, density of states, formation energies and optical properties of different concentration Br and I doped BiOCl systems were investigated via first principles based on the density functional theory. The results show that the incorporation of Br 4p and I 5p orbitals can reduce the energy gap of BiOCl, and then broaden the photo-absorption range. The calculated formation energy indicates that Br-doped BiOCl system has higher stability than I-doped BiOCl at the same doping concentration. For B, C, N, Si, P, S doped BiOCl systems, the impurity energy levels are mainly contributed to the np states of doping elements, which can make the red-shift of photo-absorption band edge into visible light region. Especially, the impurity levels of S-doped BiOCl system located in the top of valence band are difficult to become recombination center of photon-generated carriers, which can result in the reduction of BiOCl band-gap and the red-shift of light-responding scope. The S-doped BiOCl system will be a preferable modification method to improve the photocatalytic activity of BiOCl.

Key words: Non-metal doping, BiOCl, First-principle, Electronic structure, Optical absorption property, Photocatalysis

CLC Number:

O641.12

TrendMD:

WANG Yan, ZHANG Xiaochao, ZHAO Lijun, ZHAO Xiaoxia, SHI Baoping, FAN Caimei. First Principles Calculations on Electronic Structures and Optical Absorption Properties of Non-metal Doped BiOCl^†[J]. Chem. J. Chinese Universities, 2014, 35(12): 2624.

Figures/Tables 6

Fig.1 Crystal structure of BiOCl (A) 1×1×1 unit cell; (B) 2×1×1 supercell.

Fig.2 Band structures(A1—E1) and density of states(A2—E2) of BiOCl1-xBrx (A1, A2) x=0; (B1, B2) x=0.25; (C1, C2) x=0.5; (D1, D2) x=0.75; (E1, E2) x=1.0.

Fig.3 Band structures(A1—D1) and density of states(A2—D2) of BiOCl1-xIx (A1, A2) x=0.25; (B1, B2) x=0.5; (C1, C2) x=0.75; (D1, D2) x=1.0.

Fig.4 Absorption coefficient of BiOCl1-xBrx(A) and BiOCl1-xIx(B) a. x=0; b. x=0.25; c. x=0.5; d. x=0.75; e. x=1.

Fig.5 Density of states of B(A), C(B), N(C), Si(D), P(E) and S(F) doped BiOCl systems

Fig.6 Absorption coefficient of pure BiOCl and non-metal(B, C, N, Si, P, S) doped BiOCl

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