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"title": "Alkyl–Aryl Cation Mixing in Chiral 2D Perovskites",
"journal": "Journal of the American Chemical Society",
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"caption": "Method: DFT-HSE06 (alpha=0.25, omega=(0.11 Bohr radii)^-1)+ SOC",
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"id": 9,
"compound_name": "Bis(phenylethylammonium) lead iodide",
"formula": "C16H24N2PbI4",
"group": "bis(2-phenylethane-1-aminium) tetraiodoplumbate(II), Bisphenylethylammonium lead iodide, phenethylammonium lead iodide, (PEA)2PbI4, PEA2PbI4, (C6H5C2H4NH3)2PbI4, (C8H12N)2PbI4, (C8H9NH3)2PbI4, PEA lead iodide, (PEA)2 lead iodide",
"organic": "C8H12N",
"inorganic": "PbI4, Lead iodide",
"iupac": "bis(2-phenylethane-1-aminium) lead(II) iodide",
"last_update": "2023-01-31",
"description": "Parallel organics",
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473,
488
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},
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"id": 1,
"created": "2019-02-21T11:16:01-05:00",
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"created": "2019-02-21T11:16:19-05:00",
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"label": "eV",
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"reference": {
"id": 292,
"title": "On the optical anisotropy in 2D metal-halide perovskites",
"journal": "Nanoscale",
"vol": "14",
"pages_start": "752",
"pages_end": "765",
"year": "2022",
"doi_isbn": "10.1039/d1nr06899g"
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"id": 225,
"created": "2019-04-15T21:54:14-04:00",
"updated": "2022-06-22T22:13:30-04:00",
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{
"id": 745,
"created": "2020-02-25T14:01:45-05:00",
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"caption": "Method: DFT-PBE plus Tkatchenko Scheffler dispersion, fully optimized",
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{
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"caption": "Method: DFT-HSE06 (alpha=0.25, omega=(0.11 Bohr radii)^-1)+ SOC",
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"code": "FHI-aims",
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"xc_functional": "HSE06 functional; exchange mixing parameter: 0.25, screening parameter: 0.11 (Bohr radii)^(-1)",
"k_point_grid": "3x7x7",
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"basis_set_definition": "All-electron; \"intermediate\" numerical settings and basis sets.",
"numerical_accuracy": "Note that DFT-computed energy band gap values, even at the level of DFT-HS06+SOC, are not intended to capture the experimentally correct fundamental gap with quantitative accuracy. Rather, they are collected be comparable to other computational band gaps at the same level of theory in order to capture trends between different sources.",
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"updated_by": 8,
"dataset": 2267
}
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"label": "",
"crystal_system": "triclinic",
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{
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{
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"formatted": "2.0106"
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{
"created": "2023-03-05T13:31:42-05:00",
"created_by": "volkerblum",
"updated": "2023-03-05T13:31:42-05:00",
"updated_by": "volkerblum",
"pk": 2266,
"caption": "",
"system": {
"id": 9,
"compound_name": "Bis(phenylethylammonium) lead iodide",
"formula": "C16H24N2PbI4",
"group": "bis(2-phenylethane-1-aminium) tetraiodoplumbate(II), Bisphenylethylammonium lead iodide, phenethylammonium lead iodide, (PEA)2PbI4, PEA2PbI4, (C6H5C2H4NH3)2PbI4, (C8H12N)2PbI4, (C8H9NH3)2PbI4, PEA lead iodide, (PEA)2 lead iodide",
"organic": "C8H12N",
"inorganic": "PbI4, Lead iodide",
"iupac": "bis(2-phenylethane-1-aminium) lead(II) iodide",
"last_update": "2023-01-31",
"description": "Parallel organics",
"message": "",
"dimensionality": 2,
"n": "1",
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473,
488
],
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},
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"id": 103,
"created": "2023-03-04T18:02:11-05:00",
"updated": "2023-03-04T18:02:11-05:00",
"name": "Exciton energy",
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"created_by": 8,
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"created": "2019-02-21T11:16:19-05:00",
"updated": "2019-02-21T11:16:19-05:00",
"label": "eV",
"created_by": 15,
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},
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"reference": {
"id": 292,
"title": "On the optical anisotropy in 2D metal-halide perovskites",
"journal": "Nanoscale",
"vol": "14",
"pages_start": "752",
"pages_end": "765",
"year": "2022",
"doi_isbn": "10.1039/d1nr06899g"
},
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"created": "2023-03-04T17:52:21-05:00",
"updated": "2023-03-06T12:01:54-05:00",
"caption": "Method: Ellipsometry",
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2261,
2266
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{
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{
"id": 2261,
"created": "2023-03-04T18:01:03-05:00",
"updated": "2023-03-06T12:02:44-05:00",
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"representative": true,
"doi": "",
"space_group": "P-1",
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"created_by": 8,
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"system": 9,
"primary_property": 103,
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{
"id": 1701,
"created": "2023-03-05T13:31:42.707160-05:00",
"updated": "2023-03-05T13:31:42.706897-05:00",
"starting_materials": "200 mg (0.90 mmol) of PbO and 200 μL (1.59 mmol) of phenylethylammonium, fully dissolved in 4 mL of HI and 0.5 mL of H3PO2 solution.",
"product": "Exfoliated single crystal flakes of (PEA)2PbI4.",
"description": "2D perovskite PEPI single crystals are synthesized based on previously reported slow-cooling method in Ref. https://dx.doi.org/10.1021/acsenergylett.8b01315. 200 mg (0.90 mmol) of PbO and 200 μL (1.59 mmol) of phenylethyl- ammonium are fully dissolved in 4 mL of HI and 0.5 mL of H3PO2 solution at 90 °C. The solution is then slowly cooled to room temperature at a rate of 2 °C h−1, giving orange sheet-like crystals. The crystals are then isolated from the parent solution by vacuum filtration, washed by a small amount of diethyl ether, and dried under vacuum. Thin crystals were exfoliated from the parent crystal using stiff heat release tape that serves as a handle. Sequential exfoliation steps with the tape yield successively thinner crystals. Many crystals were surveyed to select the best surface quality, flatness, and area.",
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"dataset": 2266,
"system": 1
}
],
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{
"id": 1714,
"created": "2023-03-05T13:31:42.708600-05:00",
"updated": "2023-03-05T13:31:42.708309-05:00",
"method": "Reflection mode and transmission mode ellipsometry",
"description": "Transmittance was collected on a Cary 7000 UV-VIS-NIR spectrophotometer. Reflection ellipsometry was collected on a JA Woollam M2000DI at 45° to 75° using tape to suppress backside reflections. Transmission ellipsometry was collected on a JA Woollam M2000DI from −10° to 70°. The three data sets were processed as a multisample analysis in CompleteEASE. For bulk and cleaved crystals, reflection ellipsometry and reflection Mueller Matrix were collected using focus probes and either a JA Woollam M2000 or RC2, respectively.",
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"system": 1
}
],
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{
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"created": "2019-02-21T11:16:12-05:00",
"updated": "2019-02-21T11:16:12-05:00",
"name": "temperature",
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},
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"created": "2019-02-21T11:16:23-05:00",
"updated": "2019-02-21T11:16:23-05:00",
"label": "K",
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"label": "",
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"crystal_system": 0,
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"formatted": "293.0"
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"values": [
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}