量態分子動力分析奈米管光電化學太陽電池性能

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研究生：	陳偉暉 Chen, Wei-Hui
論文名稱：	量態分子動力分析奈米管光電化學太陽電池性能 Quantum Molecular Dynamics Analysis on the Performance of Nanotube Photo-Electrochemical Solar Cells
指導教授：	洪哲文 Hong, Che-Wun
口試委員:
學位類別：	博士 Doctor
系所名稱：	工學院 - 動力機械工程學系 Department of Power Mechanical Engineering
論文出版年：	2011
畢業學年度：	99
語文別：	英文
論文頁數：	111
中文關鍵詞：	奈米科技、光電化學太陽電池、分子動力學
外文關鍵詞：	nanotechnology, Photo-electrochemical Solar Cell, Molecular Dynamic
相關次數：	點閱：1 下載：0
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近幾年利用奈米科技發展不同二氧化鈦結構奈米柱，奈米井以及奈米管是為增加工作電極反應面積，提升光電化學太陽電池性能。然而在光電化學太陽電池中，氧化還原對碘離子與碘錯離子擴散性受限於空間尺度影響與實驗難度，因此本論文首先利用分子動力學理論與方法，模擬碘離子與碘錯離子在工作電極中移動情形。模擬結果顯示在奈米管中，反應面積增加乘上碘離子與碘錯離子之擴散係數減小，於孔隙率0.75時有一最佳值存在，使用模擬最佳化的數值計算電池性能與奈米晶粒薄膜比較發現電流密度可增加53%，而電池效率亦可改善66%。由於光電化學太陽電池相關零組件設計參數以及操作參數各個環環相扣，直接間接影響太陽電池整體性能，因此本論文第二部分則是透過計算離子傳輸與電子損失模型預測太陽電池效率。模擬結果顯示奈米管於孔隙率0.75以及高度18μm(整體厚度60□m)時有一最佳電池性能，再者使用半導體量子點及植物色素取代傳統釕錯合物染料能夠降低材料成本價格，置換固膠態電解質增加電池穩定性亦是本研究重點。於操作參數研究結果顯示，電池操作溫度於313K附近有一最佳太陽電池性能，並且隨著太陽電池遮蔽面積增加以及光強度的減弱使其整體太陽電池性能隨之降低，唯後者低照光度不影響其電池效率。
本論文第三部分則是使用半導體量子點(CdS)以及改質植物色素(cholorophyll-a derivative) 取代傳統光電化學太陽電池中昂貴釕錯合物染料嘗試其可行性。本研究利用第一原理計算，建立CdS原子團以及葉綠素最基本的原子模型與衍生物得最佳化結構，再以時間獨立與時間相依密度泛涵理論，搭配B3LYP與PBE兩種不同的交換相關泛涵計算:能隙寬、電子軌道、態密度分佈、最高占據分子軌域，以及最低未佔據分子軌域。結果顯示量子力學模擬得到能隙寬與實驗值趨勢相近。因此，於半導體量子點研究部分，可混合不同尺寸的量子點增加太陽光的吸收率;在植物色素研究部分顯示，Chlorin-H+3 位置較容易與工作電極鍵結，其較寬的光譜以及低成本材料亦是天然生物色素主要的特性。

Abstract    I
List of Figures    VII
List of Tables    XII
Nomenclature    XIII

Chapter 1 Introduction    1
1 Background    1
2 Classification of Solar Cells    2
2.1 Crystalline Silicon-based Solar Cells    2
2.2 Thin Film Silicon Solar Cells    4
2.3 Photo-electrochemical Solar Cells (PESCs)    6
3 Objectives and Motivations    10
4 Literature survey    12
4.1 Development of PESCs    12
4.2 Development of Electrolytes and Nanorod/Nanowell/Nanotube Arrays    13
4.3 Molecular Dynamics and Ionic Transport    15
4.4 Quantum Dots and Biological Pigments Development    16

Chapter 2 Molecular Dynamics and Computational Quantum Mechanics    18
1 Molecular Dynamics Simulation    18
1.1 Inter-molecular Potential Functions    19
1.2 Intra-molecular Potential Functions    20
1.3 Computer Simulation    21
2 Carrier Continuity and Ionic Transfer    23
2.1 Electron Transfer    23
2.2 Ionic Transfer    24
2.3 Photovoltaic Performance Evaluation    26
3 Density Functional Theory (DFT)    28
3.1 First Principles    28
3.2 DFT Description    29
3.3 The Kohn-Sham Equation    30

Chapter 3 Preliminary Modeling and Simulation Results    33
1 Molecular Modeling    33
2 Ionic Diffusion via Nanorod/Nanowell/Nanotube Arrays 43
2.1 System Equilibration    43
2.2 Diffusion Coefficient Analysis    45
2.3 Ionic Conductivity Evaluation    52
2.4 Solar Cell Performance Prediction    54

Chapter 4 Fabrication and Experimental    56
1 Reagents and Materials    56
2 Instrumentation    57
3 Preparation of TiO2 Paste Using Spin Coating    57
4 Preparation of Meso-porous Films    59
5 Fabrication and Measurement    60
6 Rotating Disk Electrode (RDE) Measurement    62

Chapter 5 Parametric Studies on the Performance of a Novel Nanotube PESC    65
1 Design Parameter Studies on the Performance Improvement    65
1.1 Influence of Equivalent Porosities in the Nanotube Array    65
1.2 Influence of Nanotube Heights    68
1.3 Influence of Various Sensitizers    70
1.4 Influence of Different Electrolytes    72
2 Operating Parameter Studies on the Performance Variation    74
2.1 Influence of Operating Temperature    74
2.2 Influence of Shaded Ratio    76
2.3 Influence of Irradiation Light Intensity    78

Chapter 6 Quantum Chemistry Calculations on Photoelectric Characteristics    80
1 Quantum Dots (CdS)    80
1.1 Geometry Optimization    80
1.2 Photoelectric Analysis    82
2 Biologic Pigments (Chlorophyll-a Derivatives)    88
2.1 Geometry Optimization    88
2.2 Chlorin Proton Affinity    90
2.3 Chlorin Energy Gap    91

Chapter 7 Conclusions    94
1 Ionic Diffusion via Nanorod/Nanowell/Nanotube Array Designs    94
2 Parametric Studies on the Photovoltaic Performance Improvement of a Novel Nanotube PESC    95
3 Quantum Chemistry Calculations on Photoelectric Characteristics    96
3 Future Work Recommendations    97
References    99

                                

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