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- W2355656070 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 lightresponding scope. The S-doped BiOCl system will be a preferable modification method to improve the photocatalytic activity of BiOCl." @default.
- W2355656070 created "2016-06-24" @default.
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- W2355656070 date "2014-01-01" @default.
- W2355656070 modified "2023-09-28" @default.
- W2355656070 title "First Principles Calculations on Electronic Structures and Optical Absorption Properties of Non-metal Doped BiOCl" @default.
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