{"_buckets": {"deposit": "dff5f0a3-ad6c-455e-a3e9-6608355cb978"}, "_deposit": {"id": "2010179", "owners": [1], "pid": {"revision_id": 0, "type": "depid", "value": "2010179"}, "status": "published"}, "_oai": {"id": "oai:u-ryukyu.repo.nii.ac.jp:02010179", "sets": ["1642838338003", "1642838406414"]}, "author_link": [], "item_1617186331708": {"attribute_name": "Title", "attribute_value_mlt": [{"subitem_1551255647225": "Computational Verification of So-Called Perovskite Solar Cells as PbI_6^\u003c4\u2212\u003e -Aligned Solar Cells", "subitem_1551255648112": "ja"}]}, "item_1617186419668": {"attribute_name": "Creator", "attribute_type": "creator", "attribute_value_mlt": [{"creatorNames": [{"creatorName": "Yanagida, Shozo", "creatorNameLang": "en"}]}, {"creatorNames": [{"creatorName": "Yanagisawa, Susumu", "creatorNameLang": "en"}]}, {"creatorNames": [{"creatorName": "Yanagida, Masatoshi", "creatorNameLang": "en"}]}, {"creatorNames": [{"creatorName": "Segawa, Hiroshi", "creatorNameLang": "en"}]}]}, "item_1617186476635": {"attribute_name": "Access Rights", "attribute_value_mlt": [{"subitem_1522299639480": "open access", "subitem_1600958577026": "http://purl.org/coar/access_right/c_abf2"}]}, "item_1617186609386": {"attribute_name": "Subject", "attribute_value_mlt": [{"subitem_1522299896455": "en", "subitem_1522300014469": "Other", "subitem_1523261968819": "DFT"}, {"subitem_1522299896455": "en", "subitem_1522300014469": "Other", "subitem_1523261968819": "electron diffusion"}, {"subitem_1522299896455": "en", "subitem_1522300014469": "Other", "subitem_1523261968819": "molecular modeling"}, {"subitem_1522299896455": "en", "subitem_1522300014469": "Other", "subitem_1523261968819": "PbI64-"}, {"subitem_1522299896455": "en", "subitem_1522300014469": "Other", "subitem_1523261968819": "perovskite"}, {"subitem_1522299896455": "en", "subitem_1522300014469": "Other", "subitem_1523261968819": "Spartan"}, {"subitem_1522299896455": "en", "subitem_1522300014469": "Other", "subitem_1523261968819": "spiro-OMeTAD"}, {"subitem_1522299896455": "en", "subitem_1522300014469": "Other", "subitem_1523261968819": "TiO2"}, {"subitem_1522299896455": "en", "subitem_1522300014469": "Other", "subitem_1523261968819": "van der Waal and Coulomb interactions"}]}, "item_1617186626617": {"attribute_name": "Description", "attribute_value_mlt": [{"subitem_description": "Effective sensitizing components in so-called perovskite solar cells (PSC) are lead hexaiodide (PbI_6^\u003c4-\u003e) salts of PbI_6^\u003c4-\u003e (MeNH_3^+)n (n = 2\u223c4). Density-functional-theory-based molecular modeling (DFT/MM) of X-ray crystalline structure of PbI_6^\u003c4-\u003e/MeNH_3^+ salt (FOLLIB) verifies that the packing unit of FOLLIB has UV/Vis absorption spectrum at \u03bbmax = 424 nm, giving pale yellow color as complementary color. DFT/MM of the horizontal component in the FOLLIB gives narrow energy gap of 0.3 eV, verifying remarkable semiconducting property through tight alignments of PbI_6^\u003c4-\u003e components coupled with MeNH_3^+. DFT/MM of the central PbI_6^\u003c4-\u003e/MeNH_3^+ components verifies that the central component has UV/Vis absorption spectra with respective \u03bbmax = 570 nm, \u03bbmax  = 762 nm and \u03bbmax = 945 nm, and plays an essential role as panchromatic sensitizers. In addition, their equilibrium geometric structures show slightly hypsochromic UV/Vis absorption spectra at respective \u03bbmax = 486 nm, \u03bbmax = 560 nm, and \u03bbmax = 563 nm as results of migration of MeNH_3^+ close to PbI_6^\u003c4-\u003e. DFT/MM also verifies that PbI_6^\u003c4-\u003e components align tightly to nanocrystalline TiO_2 (nc-TiO_2) and to spiro-OMeTAD in PSC through electron density induced by van der Waals interaction. Electron density-based alignments of PbI_6^\u003c4-\u003e components well explain unidirectional and leakage-free electron diffusion leading to high open-circuit voltage in PbI_6^\u003c4-\u003e-aligned solar cells. At the same time, the semiconducting and panchromatic sensitizing layer of PbI_6^\u003c4-\u003e/MeNH_3^+ components contribute to excellent short-circuit photocurrent of PbI_6^\u003c4-\u003e-aligned solar cells.", "subitem_description_type": "Other"}, {"subitem_description": "\u8ad6\u6587", "subitem_description_type": "Other"}]}, "item_1617186643794": {"attribute_name": "Publisher", "attribute_value_mlt": [{"subitem_1522300295150": "en", "subitem_1522300316516": "The Electrochemical Society"}]}, "item_1617186702042": {"attribute_name": "Language", "attribute_value_mlt": [{"subitem_1551255818386": "eng"}]}, "item_1617186783814": {"attribute_name": "Identifier", "attribute_value_mlt": [{"subitem_identifier_type": "HDL", "subitem_identifier_uri": "http://hdl.handle.net/20.500.12000/42932"}]}, "item_1617186920753": {"attribute_name": "Source Identifier", "attribute_value_mlt": [{"subitem_1522646500366": "ISSN", "subitem_1522646572813": "0013-4651"}, {"subitem_1522646500366": "ISSN", "subitem_1522646572813": "1945-7111"}]}, "item_1617186941041": {"attribute_name": "Source Title", "attribute_value_mlt": [{"subitem_1522650068558": "en", "subitem_1522650091861": "Journal of The Electrochemical Society"}]}, "item_1617187056579": {"attribute_name": "Bibliographic Information", "attribute_value_mlt": [{"bibliographicIssueNumber": "11", "bibliographicPageEnd": "E3605", "bibliographicPageStart": "E3598", "bibliographicVolumeNumber": "164"}]}, "item_1617258105262": {"attribute_name": "Resource Type", "attribute_value_mlt": [{"resourcetype": "journal article", "resourceuri": "http://purl.org/coar/resource_type/c_6501"}]}, "item_1617265215918": {"attribute_name": "Version Type", "attribute_value_mlt": [{"subitem_1522305645492": "VoR", "subitem_1600292170262": "http://purl.org/coar/version/c_970fb48d4fbd8a85"}]}, "item_1617353299429": {"attribute_name": "Relation", "attribute_value_mlt": [{"subitem_1522306287251": {"subitem_1522306382014": "DOI", "subitem_1522306436033": "http://dx.doi.org/10.1149/2.0341711jes"}}, {"subitem_1522306287251": {"subitem_1522306382014": "DOI", "subitem_1522306436033": "http://dx.doi.org/10.1149/2.0341711jes"}}]}, "item_1617605131499": {"attribute_name": "File", "attribute_type": "file", "attribute_value_mlt": [{"accessrole": "open_access", "download_preview_message": "", "file_order": 0, "filename": "J. Electrochem. Soc.-2017-Yanagida-E3598-605.pdf", "future_date_message": "", "is_thumbnail": false, "mimetype": "", "size": 0, "url": {"objectType": "fulltext", "url": "https://u-ryukyu.repo.nii.ac.jp/record/2010179/files/J. Electrochem. Soc.-2017-Yanagida-E3598-605.pdf"}, "version_id": "dc5daaeb-75e7-4ac2-a09c-12b1ab86af78"}]}, "item_title": "Computational Verification of So-Called Perovskite Solar Cells as PbI_6^\u003c4\u2212\u003e -Aligned Solar Cells", "item_type_id": "15", "owner": "1", "path": ["1642838338003", "1642838406414"], "permalink_uri": "http://hdl.handle.net/20.500.12000/42932", "pubdate": {"attribute_name": "PubDate", "attribute_value": "2018-11-15"}, "publish_date": "2018-11-15", "publish_status": "0", "recid": "2010179", "relation": {}, "relation_version_is_last": true, "title": ["Computational Verification of So-Called Perovskite Solar Cells as PbI_6^\u003c4\u2212\u003e -Aligned Solar Cells"], "weko_shared_id": -1}