Electrically benign behavior of grain boundaries in polycrystalline CuInSe2 films.

  title={Electrically benign behavior of grain boundaries in polycrystalline CuInSe2 films.},
  author={Yanfa Yan and C-S Jiang and Rommel N. Noufi and S. H. Wei and H. R. Moutinho and Mowafak M. Al-Jassim},
  journal={Physical review letters},
  volume={99 23},
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… CONTINUE READING
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