{"created":"2022-01-31T08:01:39.375040+00:00","id":2010179,"links":{},"metadata":{"_buckets":{"deposit":"f8d4a88c-693e-4c5b-9517-8cdd53fe1a9e"},"_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":["1642838163960:1642838338003","1642838403551:1642838406414"]},"author_link":[],"control_number":"2010179","item_1617186331708":{"attribute_name":"Title","attribute_value_mlt":[{"subitem_1551255647225":"Computational Verification of So-Called Perovskite Solar Cells as PbI_6^<4−> -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^<4->) salts of PbI_6^<4-> (MeNH_3^+)n (n = 2∼4). Density-functional-theory-based molecular modeling (DFT/MM) of X-ray crystalline structure of PbI_6^<4->/MeNH_3^+ salt (FOLLIB) verifies that the packing unit of FOLLIB has UV/Vis absorption spectrum at λmax = 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^<4-> components coupled with MeNH_3^+. DFT/MM of the central PbI_6^<4->/MeNH_3^+ components verifies that the central component has UV/Vis absorption spectra with respective λmax = 570 nm, λmax  = 762 nm and λmax = 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 λmax = 486 nm, λmax = 560 nm, and λmax = 563 nm as results of migration of MeNH_3^+ close to PbI_6^<4->. DFT/MM also verifies that PbI_6^<4-> 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^<4-> components well explain unidirectional and leakage-free electron diffusion leading to high open-circuit voltage in PbI_6^<4->-aligned solar cells. At the same time, the semiconducting and panchromatic sensitizing layer of PbI_6^<4->/MeNH_3^+ components contribute to excellent short-circuit photocurrent of PbI_6^<4->-aligned solar cells.","subitem_description_type":"Other"},{"subitem_description":"論文","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":"EISSN","subitem_1522646572813":"0013-4651"},{"subitem_1522646500366":"EISSN","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":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2017","bibliographicIssueDateType":"Issued"},"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":"https://dx.doi.org/10.1149/2.0341711jes"}}]},"item_1617605131499":{"attribute_name":"File","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_access","filename":"J. Electrochem. Soc.-2017-Yanagida-E3598-605.pdf","mimetype":"application/pdf","url":{"objectType":"fulltext","url":"https://u-ryukyu.repo.nii.ac.jp/record/2010179/files/J. Electrochem. Soc.-2017-Yanagida-E3598-605.pdf"},"version_id":"4d818ace-c245-4a06-a229-937fa0037799"}]},"item_title":"Computational Verification of So-Called Perovskite Solar Cells as PbI_6^<4−> -Aligned Solar Cells","item_type_id":"15","owner":"1","path":["1642838338003","1642838406414"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2018-11-15"},"publish_date":"2018-11-15","publish_status":"0","recid":"2010179","relation_version_is_last":true,"title":["Computational Verification of So-Called Perovskite Solar Cells as PbI_6^<4−> -Aligned Solar Cells"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-08-03T05:37:56.692660+00:00"}