Abstract
The classic grain-boundary (GB) model concludes that GBs in polycrystalline semiconductors create deep levels that are extremely harmful to optoelectronic applications. However, our first-principles density-functional theory calculations reveal that, surprisingly, GBs in CuInSe2 (CIS) do not follow the classic GB model: GBs in CIS do not create deep levels due to the large atomic relaxation in GB regions. Thus, unlike the classic GB model, GBs in CIS are electrically benign, which explains the long-standing puzzling fact that polycrystalline CIS solar cells with remarkable efficiency can be achieved without deliberate GB passivation. This benign electrical character of GBs in CIS is confirmed by our scanning Kelvin probe microscopy measurements on Cu(In,Ga)Se2 chalcopyrite films.
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