colabfit/stable_and_metastable_phases_in_sputtered_CuInS2

In16S24

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2024-03-28T22:35:29

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stable_and_metastable_phases_in_sputtered_CuInS2

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

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

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10.60732/bcce3f87

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DS_qk4qfeka1e3m_0

stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu8In8S16

CuInS2

A2BC

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2024-03-28T22:35:29

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stable_and_metastable_phases_in_sputtered_CuInS2

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

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

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10.60732/bcce3f87

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DS_qk4qfeka1e3m_0

stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu8In8S16

CuInS2

A2BC

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[ "DS_qk4qfeka1e3m_0" ]

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stable_and_metastable_phases_in_sputtered_CuInS2

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

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

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stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu8In8S16

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2024-03-28T22:35:29

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stable_and_metastable_phases_in_sputtered_CuInS2

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

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

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stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu4In4S8

CuInS2

A2BC

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2024-03-28T22:35:29

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stable_and_metastable_phases_in_sputtered_CuInS2

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

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

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10.60732/bcce3f87

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stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu16In16S32

CuInS2

A2BC

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[ "Cu", "In", "S" ]

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[ "DS_qk4qfeka1e3m_0" ]

2024-03-28T22:35:30

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CO_4485764595475821835025560

stable_and_metastable_phases_in_sputtered_CuInS2

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

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

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DS_qk4qfeka1e3m_0

stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu8In8S16

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MD_4532401826319055310309123

2025-04-16T19:42:40

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[ "stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__ZB_derived_1__26__Mode_55_55_2_0.01_0" ]

[ "DS_qk4qfeka1e3m_0" ]

2024-03-28T22:35:29

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CO_1083874939961721674368818

stable_and_metastable_phases_in_sputtered_CuInS2

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

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

[ "Cu", "In", "S", "Na" ]

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10.60732/bcce3f87

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DS_qk4qfeka1e3m_0

stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu16In16S32

CuInS2

A2BC

[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]

[ "Cu", "In", "S" ]

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[ "DS_qk4qfeka1e3m_0" ]

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stable_and_metastable_phases_in_sputtered_CuInS2

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

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

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stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu8In8S16

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[ "DS_qk4qfeka1e3m_0" ]

2024-03-28T22:35:29

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CO_9896470109537960813585391

stable_and_metastable_phases_in_sputtered_CuInS2

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

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

[ "Cu", "In", "S", "Na" ]

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10.60732/bcce3f87

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DS_qk4qfeka1e3m_0

stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu8In8S16

CuInS2

A2BC

[ 49, 49, 49, 49, 49, 49, 49, 49, 29, 29, 29, 29, 29, 29, 29, 29, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]

[ "Cu", "In", "S" ]

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[ "stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__ZB_derived_1__22__Mode_2_2_2_0.01_0" ]

[ "DS_qk4qfeka1e3m_0" ]

2024-03-28T22:35:29

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CO_4258672787295783175391388

stable_and_metastable_phases_in_sputtered_CuInS2

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

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

[ "Cu", "In", "S", "Na" ]

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117,948

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stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu4In4S8

CuInS2

A2BC

[ 49, 49, 49, 49, 29, 29, 29, 29, 16, 16, 16, 16, 16, 16, 16, 16 ]

[ "Cu", "In", "S" ]

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DFT-PBE

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[ "DS_qk4qfeka1e3m_0" ]

2024-03-28T22:35:30

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CO_5651520396624373504772228

stable_and_metastable_phases_in_sputtered_CuInS2

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

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

[ "Cu", "In", "S", "Na" ]

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10.60732/bcce3f87

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DS_qk4qfeka1e3m_0

stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu6In6S12

CuInS2

A2BC

[ 49, 49, 49, 49, 49, 49, 29, 29, 29, 29, 29, 29, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]

[ "Cu", "In", "S" ]

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VASP

DFT-PBE

null

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MD_1098643939914459677119629

2025-04-16T19:40:09

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2024-03-28T22:35:29

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CO_6439455030506835798184746

stable_and_metastable_phases_in_sputtered_CuInS2

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

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

[ "Cu", "In", "S", "Na" ]

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10.60732/bcce3f87

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DS_qk4qfeka1e3m_0

stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu4In4S8

CuInS2

A2BC

[ 49, 49, 49, 49, 29, 29, 29, 29, 16, 16, 16, 16, 16, 16, 16, 16 ]

[ "Cu", "In", "S" ]

[ 0.25, 0.25, 0.5 ]

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MD_4532401826319055310309123

2025-04-16T22:49:39

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[ "DS_qk4qfeka1e3m_0" ]

2024-03-28T22:35:29

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CO_8055989974212123658085396

stable_and_metastable_phases_in_sputtered_CuInS2

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

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

[ "Cu", "In", "S", "Na" ]

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2024-03-28T18:43:13

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10.60732/bcce3f87

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DS_qk4qfeka1e3m_0

stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu16In16S32

CuInS2

A2BC

[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]

[ "Cu", "In", "S" ]

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[ "DS_qk4qfeka1e3m_0" ]

2024-03-28T22:35:29

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CO_1345587769797420947630190

stable_and_metastable_phases_in_sputtered_CuInS2

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

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

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10.60732/bcce3f87

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stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu16In16S32

CuInS2

A2BC

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2025-04-16T22:49:22

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2024-03-28T22:35:29

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CO_1235728773463221144421704

stable_and_metastable_phases_in_sputtered_CuInS2

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

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

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10.60732/bcce3f87

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stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

In2Na10S8

InNa5S4

A5B4C

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MD_2282069280148412634779792

2025-04-16T23:00:21

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[ "DS_qk4qfeka1e3m_0" ]

2024-03-28T22:35:30

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CO_8174618922449517844299603

stable_and_metastable_phases_in_sputtered_CuInS2

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

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

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10.60732/bcce3f87

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DS_qk4qfeka1e3m_0

stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu16In16S32

CuInS2

A2BC

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MD_1038447957270255956023228

2025-04-16T19:41:29

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[ "DS_qk4qfeka1e3m_0" ]

2024-03-28T22:35:29

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CO_1319885782211785575539279

stable_and_metastable_phases_in_sputtered_CuInS2

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

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

[ "Cu", "In", "S", "Na" ]

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10.60732/bcce3f87

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DS_qk4qfeka1e3m_0

stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu16In16S32

CuInS2

A2BC

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[ "DS_qk4qfeka1e3m_0" ]

2024-03-28T22:35:29

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CO_1121019469139550076825186

stable_and_metastable_phases_in_sputtered_CuInS2

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

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

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10.60732/bcce3f87

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DS_qk4qfeka1e3m_0

stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu4In4S8

CuInS2

A2BC

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2025-04-16T22:55:36

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[ "DS_qk4qfeka1e3m_0" ]

2024-03-28T22:35:30

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CO_1033359487279378525397896

stable_and_metastable_phases_in_sputtered_CuInS2

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

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

[ "Cu", "In", "S", "Na" ]

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2024-03-28T18:43:13

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10.60732/bcce3f87

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DS_qk4qfeka1e3m_0

stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu16In16S32

CuInS2

A2BC

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[ "Cu", "In", "S" ]

[ 0.25, 0.25, 0.5 ]

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2025-04-16T22:59:11

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[ "DS_qk4qfeka1e3m_0" ]

2024-03-28T22:35:29

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stable_and_metastable_phases_in_sputtered_CuInS2

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

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

[ "Cu", "In", "S", "Na" ]

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10.60732/bcce3f87

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DS_qk4qfeka1e3m_0

stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu8In8S16

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MD_4532401826319055310309123

2025-04-16T19:43:19

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[ "stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__WZ_derived__2__Mode_20_20_2_0.01_0" ]

[ "DS_qk4qfeka1e3m_0" ]

2024-03-28T22:35:29

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CO_7399552629537441910112215

stable_and_metastable_phases_in_sputtered_CuInS2

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

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

[ "Cu", "In", "S", "Na" ]

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10.60732/bcce3f87

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DS_qk4qfeka1e3m_0

stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

Cu8In8S16

CuInS2

A2BC

[ 49, 49, 49, 49, 49, 49, 49, 49, 29, 29, 29, 29, 29, 29, 29, 29, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]

[ "Cu", "In", "S" ]

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MD_4532401826319055310309123

2025-04-16T19:43:19

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[ "DS_qk4qfeka1e3m_0" ]

2024-03-28T22:35:30

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CO_1033982378833805564474907

stable_and_metastable_phases_in_sputtered_CuInS2

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

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

[ "Cu", "In", "S", "Na" ]

4

3,154

3,105

117,948

0

3,154

0

3,154

0

3,154

-143.610153

4,555.787304

0

2024-03-28T18:43:13

[ [ 1, 1, 1 ] ]

[ 3 ]

2022

[ 0.219028724522671, 0.25404415505137856, 0.5026961033675857, 0.024231017058364702 ]

CC-BY-4.0

{'source-publication': 'http://doi.org/https://doi.org/10.1002/advs.202200848', 'source-data': 'https://doi.org/10.24435/materialscloud:5n-1e', 'other': None}

10.60732/bcce3f87

10326943753125400633582328069478348757798546270711171960727346519444747305962201503796352319901619051564706158601190973858893268419859314553725604601477297

DS_qk4qfeka1e3m_0

stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

In4Na4S8

InNaS2

A2BC

[ 49, 49, 49, 49, 11, 11, 11, 11, 16, 16, 16, 16, 16, 16, 16, 16 ]

[ "In", "Na", "S" ]

[ 0.25, 0.25, 0.5 ]

3

16

[ [ 7.57999897, 0, 0 ], [ -8.74e-7, 6.564472198, 0 ], [ 0, 2.188157124, 6.600000338 ] ]

[ [ 1.895, 5.46986, 6.59882 ], [ 5.685, 3.28277, 0.00118 ], [ 7.58, 8.75262, 6.59997 ], [ 3.79, 0.00001, 0.00003 ], [ 7.58, 4.37626, 3.30001 ], [ 3.79, 4.37637, 3.29999 ], [ 1.895, 7.65652, 3.30032 ], [ 5.685, 1.09611, 3.29968 ], [ 7.57726, 2.18822, 1.49162 ], [ 3.79273, 2.18807, 1.49149 ], [ 1.89507, 5.4733, 1.49402 ], [ 5.68493, 5.46746, 1.4891 ], [ 0.00273, 6.56456, 5.10851 ], [ 3.78726, 6.56441, 5.10838 ], [ 1.89493, 3.28517, 5.1109 ], [ 5.68507, 3.27933, 5.10598 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3544329322982929237265486338074014854619164810969571182966518951201900753047165951016211129574149366878311990079091543251302585899672126637353863185005091

1

VASP

DFT-PBE

null

[[1.0E-6, 0.012741, 0.028315], [1.0E-6, -0.012741, -0.028315], [-1.0E-6, 3.25E-4, 7.24E-4], [-1.0E-6, -3.25E-4, -7.24E-4], [1.0E-6, 2.5E-4, -4.0E-5], [1.0E-6, -2.5E-4, 4.0E-5], [-1.0E-6, 0.009772, -0.001551], [-1.0E-6, -0.009772, 0.001551], [0.018293, -4.7E-4, -4.55E-4], [-0.018291, 5.28E-4, 3.88E-4], [-4.69E-4, -0.01929, -0.016471], [4.66E-4, 0.019793, 0.016506], [-0.018291, -5.28E-4, -3.88E-4], [0.018293, 4.7E-4, 4.55E-4], [4.66E-4, -0.019793, -0.016506], [-4.69E-4, 0.01929, 0.016471]]

null

[[0.018726699422825583, -0.0, 0.0], [-0.0, 0.018726200102095514, 2.2968753583250393E-6], [0.0, 2.2968753583250393E-6, 0.012379771207806155]]

false

null

-62.50358

null

0.03105

0.016218

{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "2", "NELMIN": "4", "!ISIF": "2", "ENCUT": "550", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-8", "PREC": "Accurate", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LASPH": ".TRUE."}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE S 06Sep2000", "PAW_PBE Na 08Apr2002"]}, "hash": "2282069280148412634779792310731734793251755061304833942878130069373961035660481842466342253944484324150558756780743610105964996781658459660208961559886981", "id": "MD_2282069280148412634779792"}

MD_2282069280148412634779792

2025-04-16T19:44:08

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PO_9007326236602576274944164

null

[ "stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__NaInS2__Mode_12_12_2_0.01_0" ]

[ "DS_qk4qfeka1e3m_0" ]

2024-03-28T22:35:29

10676140045436779940617845107008693422173639259982962841580906100942874854921217168833925371354300329206744398359074598702385208177064671348878853274167548

CO_1067614004543677994061784

stable_and_metastable_phases_in_sputtered_CuInS2

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

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

[ "Cu", "In", "S", "Na" ]

4

3,154

3,105

117,948

0

3,154

0

3,154

0

3,154

-143.610153

4,555.787304

0

2024-03-28T18:43:13

[ [ 1, 1, 1 ] ]

[ 3 ]

2022

[ 0.219028724522671, 0.25404415505137856, 0.5026961033675857, 0.024231017058364702 ]

CC-BY-4.0

{'source-publication': 'http://doi.org/https://doi.org/10.1002/advs.202200848', 'source-data': 'https://doi.org/10.24435/materialscloud:5n-1e', 'other': None}

10.60732/bcce3f87

10326943753125400633582328069478348757798546270711171960727346519444747305962201503796352319901619051564706158601190973858893268419859314553725604601477297

DS_qk4qfeka1e3m_0

stable_and_metastable_phases_in_sputtered_CuInS2__Larsen-Sopiha-Persson-Platzer-Björkman-Edoff__DS_qk4qfeka1e3m_0

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