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The effect of N doping on the crystal structure, electronic, and optical properties of α -Bi 2 O 3 and β -Bi 2 O 3 has been studied in detail based with first principle calculations. The crystallographic features of Bi 2 O 3 polymorphs are not substantially changed through N doping, whereas charge...
This paper presents first-principle studies on the photoelectric properties of various Bi2O3 polymorphs. The intrinsic reason of different photocatalytic activities was revealed by electronic structures and optical features. Results showed that for α, β, and γ-Bi2O3, the top of valence bands were mainly constructed by Bi6s and O2p orbitals, and the bottom of conduction bands were dominantly composed...
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