書誌事項
- タイトル別名
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- Quantum Mechanical Molecular Dynamics Simulations of Polaron Formation in a Perovskite Solar Cell Material
抄録
<p>Polarons, which are charge carriers in solids wearing a structural deformation, play a key role in photo-electronic devices such as solar cells. In this study, the polaron formation process in a lead halide perovskite, which is utilized in perovskite solar cells, was simulated using quantum mechanical molecular dynamics calculations. The simulations were performed in a several nanometers-scale model system to capture the spatial size of the polarons, with the use of the divide-and-conquer type density-functional tight-binding method, which is capable of fully quantum mechanical treatment of systems consisting of (tens of) thousands of atoms. The observed structural deformations and their process are discussed.</p>
収録刊行物
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 18 (3), 142-144, 2019
日本コンピュータ化学会
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キーワード
詳細情報 詳細情報について
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- CRID
- 1390564227345268352
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- NII論文ID
- 130007744044
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- ISSN
- 13473824
- 13471767
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- 本文言語コード
- ja
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- データソース種別
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- JaLC
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- CiNii Articles
- KAKEN
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- 抄録ライセンスフラグ
- 使用不可