materialscloud:2025.134
Published August 28, 2025 | Version v1
Dataset Open

Functional off-stoichiometry in Cu(In,Ga)Se2

Creators

  • 1. Division of Solar Cell Technology, Department of Materials Science and Engineering, Uppsala University, Box 534, SE-75237 Uppsala, Sweden
  • 2. Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-10044 Stockholm, Sweden

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Description

Cu(In,Ga)Se2 (CIGSe) is a highly efficient absorber material in thin-film solar cells that demonstrates a unique ability to tolerate massive Cu deficiency, which is often manifested in the formation of ordered defect compounds (ODCs). The conventional explanation is that the off-stoichiometry is mediated by the charge-neutral complexes forming in high concentrations. In this work, we refute this simplistic picture by treating the off-stoichiometry as an integral part of the crystal structure. We discover a topotactic transformation series of stable ODC-like structures with different compositions that enable large Cu deficiency in the material while being practically invisible to X-ray and neutron diffraction. These structures reproduce the known band gap widening and allow reconcile several lasting conflicts between experimental findings and first-principles calculations. This dataset contains the PBEsol-optimized primitive cells of the near-stable ODC structures in the topotactic series.

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References

Journal reference (Paper in which the structures are described and analysed)
K. V. Sopiha, J. Keller, C. Persson, J. J. S. Scragg, C. Platzer-Björkman, M. Edoff, J. Mater. Chem. A (accepted)., doi: https://doi.org/10.1039/d5ta07043k