Dataset
stable_and_metastable_phases_in_sputtered_CuInS2
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| Name | stable_and_metastable_phases_in_sputtered_CuInS2 |
|---|---|
| Extended ID | stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0 |
| 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 |
| Authors |
Jes Larsen Kostiantyn Sopiha Clas Persson Charlotte Platzer-Björkman Marika Edoff |
| DOI |
10.60732/bcce3f87
https://commons.datacite.org/doi.org/10.60732/bcce3f87 https://doi.datacite.org/dois/10.60732%2Fbcce3f87 https://doi.org/10.60732/bcce3f87 Cite as: Larsen, J., Sopiha, K., Persson, C., Platzer-Björkman, C., and Edoff, M. "stable and metastable phases in sputtered CuInS2." ColabFit, 2022. https://doi.org/10.60732/bcce3f87. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Cu (21.9%) In (25.4%) Na (2.42%) S (50.27%) |
| Number of Configurations | 3,105 |
| Number of Atoms | 117,948 |
| Links |
https://doi.org/10.24435/materialscloud:5n-1e http://doi.org/https://doi.org/10.1002/advs.202200848 |
| Configuration Sets by Name |
stable_and_metastable_phases_in_sputtered_CuInS2_wurzite-derived — Configurations of CuInS2 from stable_and_metastable_phases_in_sputtered_CuInS2 dataset in disordered wurzite-like phase stable_and_metastable_phases_in_sputtered_CuInS2_zinc-blende-derived_1 — Configurations of CuInS2 from stable_and_metastable_phases_in_sputtered_CuInS2 dataset in disordered zinc-blende-like phase from first set of calculations stable_and_metastable_phases_in_sputtered_CuInS2_zinc-blende-derived_2 — Configurations of CuInS2 from stable_and_metastable_phases_in_sputtered_CuInS2 dataset in disordered zinc-blende-like phase from second set of calculations stable_and_metastable_phases_in_sputtered_CuInS2_CIS_polytypes_relax — Configurations of CuInS2 from stable_and_metastable_phases_in_sputtered_CuInS2 dataset from tight-converged ionic relaxations (CIS polytypes) stable_and_metastable_phases_in_sputtered_CuInS2_CIS_polytypes_raman — Configurations of CuInS2 from stable_and_metastable_phases_in_sputtered_CuInS2 dataset from calculations of macroscopic dielectric tensors for different modes (CIS polytypes) stable_and_metastable_phases_in_sputtered_CuInS2_CIS_polytypes_phonons — Configurations of CuInS2 from stable_and_metastable_phases_in_sputtered_CuInS2 dataset from calculations of phonon frequencies at Γ-point (CIS polytypes) stable_and_metastable_phases_in_sputtered_CuInS2_secondary_phases_relax — Configurations of CuInS2 from stable_and_metastable_phases_in_sputtered_CuInS2 dataset from tight-converged ionic relaxations (secondary phases) stable_and_metastable_phases_in_sputtered_CuInS2_secondary_phases_raman — Configurations of CuInS2 from stable_and_metastable_phases_in_sputtered_CuInS2 dataset from calculations of macroscopic dielectric tensors for different modes (secondary phases) stable_and_metastable_phases_in_sputtered_CuInS2_secondary_phases_phonons — Configurations of CuInS2 from stable_and_metastable_phases_in_sputtered_CuInS2 dataset from calculations of phonon frequencies at Γ-point (secondary phases) |
| Configuration Sets by ID |
CS_2ego6pk7s2ej_0 CS_axzzifu28vsl_0 CS_esiz56ncjoic_0 CS_fxzqvwmrd38u_0 CS_g1x1w4pz7i92_0 CS_hwymvuh18b4d_0 CS_jc13ggofkqhe_0 CS_m5uo4w2z9jdo_0 CS_tkkcs230bquv_0 |
| Calculated Properties | |
| ColabFit ID | DS_qk4qfeka1e3m_0 |
| Files | colabfitspec.json |
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