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Experimental and theoretical study of stable and metastable phases in sputtered CuInS2

Jes Larsen1*, Kostiantyn Sopiha1*, Clas Persson2,3, Charlotte Platzer-Björkman1, Marika Edoff1

1 Division of Solar Cell Technology, Department of Materials Science and Engineering, Uppsala University, Box 534, SE-75237 Uppsala, Sweden

2 Centre for Materials Science and Nanotechnology/Department of Physics, University of Oslo, P. O. Box 1048 Blindern, NO-0316 Oslo, Norway

3 Division of Applied Materials Physics, Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-10044 Stockholm, Sweden

* Corresponding authors emails: jes.larsen@angstrom.uu.se, kostiantyn.sopiha@gmail.com
DOI10.24435/materialscloud:5n-1e [version v2]

Publication date: Aug 11, 2022

How to cite this record

Jes Larsen, Kostiantyn Sopiha, Clas Persson, Charlotte Platzer-Björkman, Marika Edoff, Experimental and theoretical study of stable and metastable phases in sputtered CuInS2, Materials Cloud Archive 2022.100 (2022), doi: 10.24435/materialscloud:5n-1e.


The chalcopyrite Cu(In,Ga)S2 has gained renewed interest in recent years due to its potential application in tandem solar cells. In this contribution, a combined theoretical and experimental approach is applied to investigate stable and metastable phases forming in sputtered CuInS2 (CIS) thin films. Ab initio calculations are performed to obtain formation energies, X-ray diffraction patterns, and Raman spectra of various CIS polytypes and related compounds. Multiple low-energy CIS structures with zinc-blende and wurtzite-derived lattices are identified and their XRD/Raman patterns are shown to contain many overlapping features, which could lead to misidentification unless the techniques are duly combined and analyzed. The results are verified against experimental XRD/Raman spectra measured on a series of CIS films with different compositions and treated at different temperatures, revealing the formation of several CIS polymorphs and secondary phases. The characteristic features and the mechanisms behind the formation of different phases are discussed with the focus on the thin-film photovoltaic application of CIS. The dataset contains structures and VASP output files used to derive the discussed trends.

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File name Size Description
107.1 MiB Archive containing formation energy and XRD simulation data for all studied CIS polytypes
1.4 GiB Archive containing data used for the Raman spectra simulations (both secondary phases and selected CIS polytypes)
2.1 KiB Python script for marking CH-type coordinated Cu atoms and calculation of CA-type fraction
1.2 KiB Python script for plotting Raman spectra
2.3 KiB Python script for simulation and plotting of powder XRD
1.7 KiB Detailed description of the files


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.


Simulated Raman spectra Simulated powder X-ray diffraction wurtzite zinc-blende disorder polymorphs polytypes

Version history:

2022.100 (version v2) [This version] Aug 11, 2022 DOI10.24435/materialscloud:5n-1e
2022.24 (version v1) Feb 08, 2022 DOI10.24435/materialscloud:rb-ny