Alkali Postdeposition Treatment-Induced Changes of the Chemical and Electronic Structure of Cu(In,Ga)Se2 Thin-Film Solar Cell Absorbers: A First-Principle Perspective

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Research units

  • Helmholtz Centre Berlin for Materials and Energy
  • Forschungszentrum Jülich
  • Friedrich-Alexander University Erlangen-Nürnberg


The effects of alkali postdeposition treatment (PDT) on the valence band structure of Cu(In,Ga)Se2 (CIGSe) thin-film solar cell absorbers are addressed from a first-principles perspective. In detail, experimentally derived hard X-ray photoelectron spectroscopy (HAXPES) data [ Handick, E.; et al. ACS Appl. Mater. Interfaces 2015, 7, 27414-27420 ] of the valence band structure of alkali-free and NaF/KF-PDT CIGSe are directly compared and fit by calculated density of states (DOS) of CuInSe2, its Cu-deficient counterpart CuIn5Se8, and different potentially formed secondary phases, such as KInSe2, InSe, and In2Se3. The DOSs are based on first-principles electronic structure calculations and weighted according to element-, symmetry-, and energy-dependent photoionization cross sections for the comparison to experimental data. The HAXPES spectra were recorded using photon energies ranging from 2 to 8 keV, allowing extraction of information from different sample depths. The analysis of the alkali-free CIGSe valence band structure reveals that it can best be described by a mixture of the DOS of CuInSe2 and CuIn5Se8, resulting in a stoichiometry slightly more Cu-rich than that of CuIn3Se5. The NaF/KF-PDT-induced changes in the HAXPES spectra for different alkali exposures are best reproduced by additional contributions from KInSe2, with some indications that the formation of a pronounced K-In-Se-type surface species might crucially depend on the amount of K available during PDT.


Original languageEnglish
Pages (from-to)3024-3033
Number of pages10
JournalACS Applied Materials and Interfaces
Issue number3
Publication statusPublished - 23 Jan 2019
MoE publication typeA1 Journal article-refereed

    Research areas

  • chalcopyrite thin-film solar cells, DFT, HAXPES, KF-PDT, KInSe

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