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Electronic and Band Structure Tuning of Ternary Semiconductor Photocatalysts by Self Doping: The Case of BiOI

✍ Scribed by Zhang, Xi; Zhang, Lizhi


Book ID
115538483
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
580 KB
Volume
114
Category
Article
ISSN
1932-7447

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A model for self-consistent cluster calc
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It is shown that essential Features of the band structure of a. covalent crystal, as silicon, emerge in the level scheme of a cluster calculation utilizing the SCF Xa scattered wave method. 'The model cluster was terminated by a layer of saturating atoms to take care or the dangling bonds and the po