{"created":"2023-05-15T11:59:24.526417+00:00","id":5806,"links":{},"metadata":{"_buckets":{"deposit":"15875a5d-e881-463b-9764-816f8f1a9721"},"_deposit":{"created_by":3,"id":"5806","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"5806"},"status":"published"},"_oai":{"id":"oai:kyutech.repo.nii.ac.jp:00005806","sets":["8:24"]},"author_link":["23671","6613","23673","26173","25466"],"control_number":"5806","item_21_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2017-12-21","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"50","bibliographicPageEnd":"27804","bibliographicPageStart":"27797","bibliographicVolumeNumber":"121","bibliographic_titles":[{"bibliographic_title":"The Journal of physical chemistry. C","bibliographic_titleLang":"en"}]}]},"item_21_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"To aid the development of Pb-free perovskite solar cells, the stability of the iodide perovskite structure ABI3 has been investigated by first-principles calculations, Bader charge analysis, and the cluster expansion method. At the A sites, methylammonium (MA, CH3NH3+), formamidinium (FA, CH(NH2)2+), and Cs+ were modeled, while at the B sites, one or two elements from Pb, Sn, Ge, In, Ga, Bi, and Sr were examined. For the partially substituted system A(B,B′)I3, we found that the stability strongly depends on the identity of the A-site cation. For example, Cs(B,B′)I3 structures are stabilized by a mixture of divalent cations, such as Pb, Sn, and Ge, at the B site. Concerning the stabilization mechanisms, Coulomb energy gain seems to be the origin of the structural stability in A = Cs structures. From our results, Cs(B,B′)I3, where the B site is occupied by divalent cations, are possible candidates for high stability, lead-free solar cell materials.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_21_link_62":{"attribute_name":"研究者情報","attribute_value_mlt":[{"subitem_link_url":"https://hyokadb02.jimu.kyutech.ac.jp/html/330_ja.html"}]},"item_21_publisher_7":{"attribute_name":"出版社","attribute_value_mlt":[{"subitem_publisher":"American Chemical Society","subitem_publisher_language":"en"}]},"item_21_relation_12":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.1021/acs.jpcc.7b07910","subitem_relation_type_select":"DOI"}}]},"item_21_rights_13":{"attribute_name":"著作権関連情報","attribute_value_mlt":[{"subitem_rights":"American Chemical Society"},{"subitem_rights":"This material is excerpted from a work that was accepted for published in Journal of Physical Chemistry C, Copyright (c) American Chemical Society after peer review."},{"subitem_rights":"To access the final edited and published work, see http://pubs.acs.org/doi/10.1021/acs.jpcc.7b07910."}]},"item_21_select_59":{"attribute_name":"査読の有無","attribute_value_mlt":[{"subitem_select_item":"yes"}]},"item_21_source_id_10":{"attribute_name":"NCID","attribute_value_mlt":[{"subitem_source_identifier":"AA1217589X","subitem_source_identifier_type":"NCID"}]},"item_21_source_id_8":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"1932-7447","subitem_source_identifier_type":"PISSN"},{"subitem_source_identifier":"1932-7455","subitem_source_identifier_type":"EISSN"}]},"item_21_subject_16":{"attribute_name":"日本十進分類法","attribute_value_mlt":[{"subitem_subject":"543","subitem_subject_scheme":"NDC"}]},"item_21_text_28":{"attribute_name":"論文ID（連携）","attribute_value_mlt":[{"subitem_text_value":"10310116"}]},"item_21_text_63":{"attribute_name":"連携ID","attribute_value_mlt":[{"subitem_text_value":"6659"}]},"item_21_version_type_58":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_ab4af688f83e57aa","subitem_version_type":"AM"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Yamamoto, K.","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorAffiliations":[{"affiliationNames":[{}]}],"creatorNames":[{"creatorName":"Iikubo, Satoshi","creatorNameLang":"en"},{"creatorName":"飯久保, 智","creatorNameLang":"ja"},{"creatorName":"イイクボ, サトシ","creatorNameLang":"ja-Kana"}],"familyNames":[{},{},{}],"givenNames":[{},{},{}],"nameIdentifiers":[{},{},{}]},{"creatorNames":[{"creatorName":"Yamasaki, J.","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorAffiliations":[{"affiliationNames":[{}]}],"creatorNames":[{"creatorName":"Ogomi, Yuhei","creatorNameLang":"en"},{"creatorName":"尾込, 裕平","creatorNameLang":"ja"},{"creatorName":"オゴミ, ユウヘイ","creatorNameLang":"ja-Kana"}],"familyNames":[{},{},{}],"givenNames":[{},{},{}],"nameIdentifiers":[{},{}]},{"creatorAffiliations":[{"affiliationNames":[{}]}],"creatorNames":[{"creatorName":"Hayase, Shuzi","creatorNameLang":"en"},{"creatorName":"早瀬, 修二","creatorNameLang":"ja"},{"creatorName":"ハヤセ, シュウジ","creatorNameLang":"ja-Kana"}],"familyNames":[{},{},{}],"givenNames":[{},{},{}],"nameIdentifiers":[{},{},{}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2019-02-15"}],"displaytype":"detail","filename":"JPCC121_27797.pdf","filesize":[{"value":"4.2 MB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"JPCC121_27797.pdf","url":"https://kyutech.repo.nii.ac.jp/record/5806/files/JPCC121_27797.pdf"},"version_id":"566a486c-8b79-4599-90d8-8efc5f35f7aa"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"Structural Stability of Iodide Perovskite: A Combined Cluster Expansion Method and First-Principles Study","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Structural Stability of Iodide Perovskite: A Combined Cluster Expansion Method and First-Principles Study","subitem_title_language":"en"}]},"item_type_id":"21","owner":"3","path":["24"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2019-02-15"},"publish_date":"2019-02-15","publish_status":"0","recid":"5806","relation_version_is_last":true,"title":["Structural Stability of Iodide Perovskite: A Combined Cluster Expansion Method and First-Principles Study"],"weko_creator_id":"3","weko_shared_id":-1},"updated":"2024-03-15T07:46:47.809848+00:00"}