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  1. 学術雑誌論文
  2. その他
  1. 部局別インデックス
  2. 理学部

Computational Verification of So-Called Perovskite Solar Cells as PbI_6^<4−> -Aligned Solar Cells

http://hdl.handle.net/20.500.12000/42932
http://hdl.handle.net/20.500.12000/42932
e07f51c8-bd8b-4625-b5ae-700a23dd0999
名前 / ファイル ライセンス アクション
J. J. Electrochem. Soc.-2017-Yanagida-E3598-605.pdf
Item type デフォルトアイテムタイプ(フル)(1)
公開日 2018-11-15
タイトル
タイトル Computational Verification of So-Called Perovskite Solar Cells as PbI_6^<4−> -Aligned Solar Cells
言語 ja
作成者 Yanagida, Shozo

× Yanagida, Shozo

en Yanagida, Shozo

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Yanagisawa, Susumu

× Yanagisawa, Susumu

en Yanagisawa, Susumu

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Yanagida, Masatoshi

× Yanagida, Masatoshi

en Yanagida, Masatoshi

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Segawa, Hiroshi

× Segawa, Hiroshi

en Segawa, Hiroshi

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アクセス権
アクセス権 open access
アクセス権URI http://purl.org/coar/access_right/c_abf2
主題
言語 en
主題Scheme Other
主題 DFT
主題
言語 en
主題Scheme Other
主題 electron diffusion
主題
言語 en
主題Scheme Other
主題 molecular modeling
主題
言語 en
主題Scheme Other
主題 PbI64-
主題
言語 en
主題Scheme Other
主題 perovskite
主題
言語 en
主題Scheme Other
主題 Spartan
主題
言語 en
主題Scheme Other
主題 spiro-OMeTAD
主題
言語 en
主題Scheme Other
主題 TiO2
主題
言語 en
主題Scheme Other
主題 van der Waal and Coulomb interactions
内容記述
内容記述タイプ Other
内容記述 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.
内容記述
内容記述タイプ Other
内容記述 論文
出版者
言語 en
出版者 The Electrochemical Society
言語
言語 eng
資源タイプ
資源タイプ journal article
資源タイプ識別子 http://purl.org/coar/resource_type/c_6501
出版タイプ
出版タイプ VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
識別子
識別子 http://hdl.handle.net/20.500.12000/42932
識別子タイプ HDL
関連情報
識別子タイプ DOI
関連識別子 https://dx.doi.org/10.1149/2.0341711jes
収録物識別子
収録物識別子タイプ EISSN
収録物識別子 0013-4651
収録物識別子
収録物識別子タイプ EISSN
収録物識別子 1945-7111
収録物名
言語 en
収録物名 Journal of The Electrochemical Society
書誌情報
巻 164, 号 11, p. E3598-E3605, 発行日 2017
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