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Using density functional theory calculation, we show that oxygen (O) exhibits an interesting effect in CuInSe 2 and CuGaSe 2 . The Se atoms with dangling bonds in a Se-rich Σ3 (114) grain boundary (GB) create deep gap states due to strong interaction between Se atoms. However, when such a Se atom is substituted by an O atom, the deep gap states can be shifted into valence band, making...
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