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太陽電池と光触媒のためのセシウムベースダブルペロブスカイトの密度汎関数理論研究
https://doi.org/10.18997/0002000456
https://doi.org/10.18997/0002000456f3f26728-f367-4763-a836-94618b404cba
| 名前 / ファイル | ライセンス | アクション |
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sei_k_456.pdf (7.4 MB)
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| アイテムタイプ | 学位論文 = Thesis or Dissertation(1) | |||||||
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| 公開日 | 2024-04-01 | |||||||
| 資源タイプ | ||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_db06 | |||||||
| 資源タイプ | doctoral thesis | |||||||
| タイトル | ||||||||
| タイトル | 太陽電池と光触媒のためのセシウムベースダブルペロブスカイトの密度汎関数理論研究 | |||||||
| 言語 | ja | |||||||
| タイトル | ||||||||
| タイトル | Density Functional Theory Studies of Cs-based Double Perovskites for Solar Cell and Photocatalysis | |||||||
| 言語 | en | |||||||
| 言語 | ||||||||
| 言語 | eng | |||||||
| 著者 |
Ye, Xinyu
× Ye, Xinyu
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| 抄録 | ||||||||
| 内容記述タイプ | Abstract | |||||||
| 内容記述 | In recent years, halide perovskite materials have attracted extensive interests and attention of researchers due to their high optical absorption coefficient, low electron hole recombination rate, long carrier diffusion length and low manufacturing cost. However, most of the highly efficient perovskite photovoltaic materials currently prepared contain heavy metal element lead, which seriously pollutes the environment and limits large-scale commercial application. In addition, perovskite materials are easy to decompose due to the influence of air and water, which restricts the photovoltaic performance. Cesium based double perovskite is expected to solve these problems because of its excellent stability and more choices for lead-free applications. Inspired by the advantages of cesium based double perovskite, our work mainly focuses on the theoretical research on the structural, electronic and optical properties of this kind of perovskites by density functional theory (DFT). The work aims to predict the potential of cesium based halogenated double perovskites in the application of perovskite solar cells and photocatalysis, and to clarify the microscopic physical and chemical mechanisms, thereby providing theoretical guidance for the experimental work. In chapter 1, the research progress and background of the ABX3 and Cs2BX6 perovskites were introduced. In addition, the developments and status of perovskite solar cells and photocatalysts were also introduced. Finally, the purpose of this thesis was depicted. In chapter 2, the detailed descriptions of the theoretical calculation methods were represented. The development process, theoretical framework and some new developments of the first principle theory were introduced. In addition, computational software packages used were briefly introduced. In chapter 3, we simulated and optimized the structure of the Cs2PtI6-yCly, Cs2PtI6-yBry, and Cs2PtBr6-yCly (y = 0, 1, 2, 3, 4, 5, 6) and systematically studied their electronic properties. The calculated tolerance factor and formation energy revealed good stability for all these compounds. In addition, the substitutional doping of halogen ions can effectively adjust the bandgap and show an obvious trend. In chapter 4, structural, electronic, and optical properties of 30 kinds of Cs2BX6 compounds were studied by DFT calculation. Theses perovskites with potential application in solar cells and photocatalysts were pre-screened based on bandgap calculation results. After studying the optical properties and band edge positions, we found 8 kinds of cesium based double perovskites which have the application research value of single junction solar cells and photocatalysts. In chapter 5, the band structure and density of state (DOS) of g-C3N4/Cs2BBr6 (B=Pt, Ti, Sn) heterojunctions were studied by DFT. After g-C3N4 contacted with double perovskite, the band edge positions of the two semiconductors changed, and then different types of band arrangement were formed due to the interaction between g-C3N4 and the perovskite interface. The insight gained of this work is of direct relevance to the design of new catalysts relating to g-C3N4 or Cs2BBr6. Finally, we summarized this thesis and introduced the possible future development direction of related field. Computational techniques of our thesis can provide theoretical guidance for the rational design of Cs based double perovskite materials with improved photovoltaic and photocatalytic characteristics. | |||||||
| 目次 | ||||||||
| 内容記述タイプ | TableOfContents | |||||||
| 内容記述 | 1. Introduction||2. Fundamentals of theoretical calculation||3. DFT study of X-site ion substitution doping of Cs2PtX6 on structural and electronic properties||4. Computational screening of Cs based vacancy-ordered double perovskites for solar cell and photocatalysis applications||5. Insights into the photocatalytic mechanism of g-C3N4/Cs2BBr6 heterojunction photocatalysts by density functional theory calculations||6. General conclusions and future prospects | |||||||
| 備考 | ||||||||
| 内容記述タイプ | Other | |||||||
| 内容記述 | 九州工業大学博士学位論文 学位記番号: 生工博甲第456号 学位授与年月日: 令和5年3月24日 | |||||||
| 学位授与番号 | ||||||||
| 学位授与番号 | 甲第456号 | |||||||
| 学位名 | ||||||||
| 学位名 | 博士（工学） | |||||||
| 学位授与年月日 | ||||||||
| 学位授与年月日 | 2023-03-24 | |||||||
| 学位授与機関 | ||||||||
| 学位授与機関識別子Scheme | kakenhi | |||||||
| 学位授与機関識別子 | 17104 | |||||||
| 学位授与機関名 | 九州工業大学 | |||||||
| 言語 | ja | |||||||
| 学位授与年度 | ||||||||
| 内容記述タイプ | Other | |||||||
| 内容記述 | 令和4年度 | |||||||
| 出版タイプ | ||||||||
| 出版タイプ | VoR | |||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||
| 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 | |||||||
| ID登録 | ||||||||
| ID登録 | 10.18997/0002000456 | |||||||
| ID登録タイプ | JaLC | |||||||
