Publication date: Feb 08, 2022
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 |
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Formation_energy_and_XRD.tar.gz
MD5md5:672979b0b2cb7a6581c0460c9977db7e
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107.1 MiB | Archive containing formation energy and XRD simulation data for all studied CIS polytypes |
Raman_spectra.tar.gz
MD5md5:158ddc616cc76ac4f6e555df4f2ece61
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1.0 GiB | Archive containing data used for Raman simulation (both secondary phases and selected CIS polytypes) |
CH_vs_CA_structures.py
MD5md5:66f8a64be8515303adf96fe36c2ff22d
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2.1 KiB | Python script for marking CH-type coordinated Cu atoms and calculation of CA-type fraction |
Raman.py
MD5md5:3261154de09ffeadd501aff99c8a6eee
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1.2 KiB | Python script for plotting Raman spectra |
XRD.py
MD5md5:285bc62da8816e5a66f72103ac6085e2
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2.3 KiB | Python script for simulation and plotting of powder XRD |
README.dat
MD5md5:658207719f9af1c8b91bf074a8f78c69
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1.7 KiB | Detailed description of the files |
2022.24 (version v1) [This version] | Feb 08, 2022 | DOI10.24435/materialscloud:rb-ny |