Jump to main content
Jump to site search

Issue 22, 2017
Previous Article Next Article

Structural and electronic properties of defects at grain boundaries in CuInSe2

Author affiliations

Abstract

We report on a first-principles study of the structural and electronic properties of a Σ3 (112) grain boundary model in CuInSe2. The study focuses on a coherent, stoichiometry preserving, cation–Se terminated grain boundary, addressing the properties of the grain boundary as such, as well as the effect of well known defects in CuInSe2. We show that in spite of its apparent simplicity, such a grain boundary exhibits a very rich phenomenology, providing an explanation for several of the experimentally observed properties of grain boundaries in CuInSe2 thin films. In particular, we show that the combined effect of Cu vacancies and cation antisites can result in the observed Cu depletion with no In enrichment at the grain boundaries. Furthermore, Cu vacancies are unlikely to produce a hole barrier at the grain boundaries, but Na may indeed have such an effect. We find that Na-on-Cu defects will tend to form abundantly at the grain boundaries, and can provide a mechanism for the carrier depletion and/or type inversion experimentally reported.

Graphical abstract: Structural and electronic properties of defects at grain boundaries in CuInSe2

Back to tab navigation

Supplementary files

Publication details

The article was received on 29 Mar 2017, accepted on 12 May 2017 and first published on 12 May 2017


Article type: Paper
DOI: 10.1039/C7CP02033C
Citation: Phys. Chem. Chem. Phys., 2017,19, 14770-14780
  •   Request permissions

    Structural and electronic properties of defects at grain boundaries in CuInSe2

    R. Saniz, J. Bekaert, B. Partoens and D. Lamoen, Phys. Chem. Chem. Phys., 2017, 19, 14770
    DOI: 10.1039/C7CP02033C

Search articles by author

Spotlight

Advertisements