Anomalous grain boundary physics in polycrystalline CuInSe2: the existence of a hole barrier. Journal Article uri icon



  • First-principles modeling of grain boundaries (GB) in CuInSe2 semiconductors reveals that an energetic barrier exists for holes arriving from the grain interior (GI) to the GB. Consequently, the absence of holes inside the GB prevents GB electrons from recombining. At the same time, the GI is purer in polymaterials than in single crystals, since impurities segregated to the GBs. This explains the puzzle of the superiority of polycrystalline CuInSe2 solar cells over their crystalline counterpart. We identify a simple and universal mechanism for the barrier, arising from reduced p-d repulsion due to Cu-vacancy surface reconstruction. This discovery opens up possibilities for the future design of superior polycrystalline devices.

publication date

  • December 1, 2003

Full Author List

  • Persson C; Zunger A

Other Profiles

Additional Document Info

start page

  • 266401


  • 91


  • 26 Pt 1