Structure and electronic properties of grain boundaries in earth-abundant photovoltaic absorber Cu2ZnSnSe4.


Journal Article

We have studied the atomic and electronic structure of Cu(2)ZnSnSe(4) and CuInSe(2) grain boundaries using first-principles calculations. We find that the constituent atoms at the grain boundary in Cu(2)ZnSnSe(4) create localized defect states that promote the recombination of photon-excited electron and hole carriers. In distinct contrast, significantly lower density of defect states is found at the grain boundaries in CuInSe(2), which is consistent with the experimental observation that CuInSe(2) solar cells exhibit high conversion efficiency without the need for deliberate passivation. Our investigations suggest that it is essential to effectively remove these defect states in order to improve the conversion efficiency of solar cells with Cu(2)ZnSnSe(4) as photovoltaic absorber materials.

Full Text

Duke Authors

Cited Authors

  • Li, J; Mitzi, DB; Shenoy, VB

Published Date

  • November 2011

Published In

Volume / Issue

  • 5 / 11

Start / End Page

  • 8613 - 8619

PubMed ID

  • 22007834

Pubmed Central ID

  • 22007834

Electronic International Standard Serial Number (EISSN)

  • 1936-086X

International Standard Serial Number (ISSN)

  • 1936-0851

Digital Object Identifier (DOI)

  • 10.1021/nn203230g


  • eng