colabfit/stable_and_metastable_phases_in_sputtered_CuInS2

<details><summary>Cite this dataset </summary>Larsen, J., Sopiha, K., Persson, C., Platzer-Björkman, C., and Edoff, M. stable and metastable phases in sputtered CuInS2. ColabFit, 2023. https://doi.org/10.60732/bcce3f87</details>

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Dataset Name

stable and metastable phases in sputtered CuInS2

Description

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. version 2

Dataset authors

Jes Larsen, Kostiantyn Sopiha, Clas Persson, Charlotte Platzer-Björkman, Marika Edoff

Publication

http://doi.org/https://doi.org/10.1002/advs.202200848

Original data link

https://doi.org/10.24435/materialscloud:5n-1e

License

CC-BY-4.0

Number of unique molecular configurations

3103

Number of atoms

117852

Elements included

Cu, In, Na, S

Properties included

energy, atomic forces, cauchy stress <br> <hr>

Usage

• —ds.parquet : Aggregated dataset information.
• —co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
• —cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
• —cs_co_map/ directory : The mapping of configurations to configuration sets (if defined). <br>

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