Electrically Benign Behavior of Grain Boundaries in Polycrystalline CuInSe2 Films

Yanfa Yan, C. S. Jiang, R. Noufi, Su Huai Wei, H. R. Moutinho, M. M. Al-Jassim

Research output: Contribution to journalArticlepeer-review

200 Scopus Citations


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.

Original languageAmerican English
Article number235504
Number of pages4
JournalPhysical Review Letters
Issue number23
StatePublished - 7 Dec 2007

NREL Publication Number

  • NREL/JA-520-42330


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