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Structural Stability of Iodide Perovskite: A Combined Cluster Expansion Method and First-Principles Study
http://hdl.handle.net/10228/00007017
http://hdl.handle.net/10228/00007017e03117c3-88b3-4421-a9b7-83d9e5160fff
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
JPCC121_27797.pdf (4.2 MB)
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| Item type | 学術雑誌論文 = Journal Article(1) | |||||
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| 公開日 | 2019-02-15 | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| タイトル | ||||||
| タイトル | Structural Stability of Iodide Perovskite: A Combined Cluster Expansion Method and First-Principles Study | |||||
| 言語 | en | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 著者 |
Yamamoto, K.
× Yamamoto, K.× 飯久保, 智× Yamasaki, J.× 尾込, 裕平× 早瀬, 修二 |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | 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. | |||||
| 言語 | en | |||||
| 書誌情報 |
en : The Journal of physical chemistry. C 巻 121, 号 50, p. 27797-27804, 発行日 2017-12-21 |
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| 出版社 | ||||||
| 出版者 | American Chemical Society | |||||
| 言語 | en | |||||
| DOI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1021/acs.jpcc.7b07910 | |||||
| 日本十進分類法 | ||||||
| 主題Scheme | NDC | |||||
| 主題 | 543 | |||||
| NCID | ||||||
| 収録物識別子タイプ | NCID | |||||
| 収録物識別子 | AA1217589X | |||||
| ISSN | ||||||
| 収録物識別子タイプ | PISSN | |||||
| 収録物識別子 | 1932-7447 | |||||
| ISSN | ||||||
| 収録物識別子タイプ | EISSN | |||||
| 収録物識別子 | 1932-7455 | |||||
| 著作権関連情報 | ||||||
| 権利情報 | American Chemical Society | |||||
| 著作権関連情報 | ||||||
| 権利情報 | 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. | |||||
| 著作権関連情報 | ||||||
| 権利情報 | To access the final edited and published work, see http://pubs.acs.org/doi/10.1021/acs.jpcc.7b07910. | |||||
| 出版タイプ | ||||||
| 出版タイプ | AM | |||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
| 査読の有無 | ||||||
| 値 | yes | |||||
| 研究者情報 | ||||||
| URL | https://hyokadb02.jimu.kyutech.ac.jp/html/330_ja.html | |||||
| 論文ID（連携） | ||||||
| 値 | 10310116 | |||||
| 連携ID | ||||||
| 値 | 6659 | |||||
