博碩士論文 110324073 詳細資訊



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姓名 邱宥善(Yu-Shan Chiu)  查詢紙本館藏   畢業系所 化學工程與材料工程學系
論文名稱 第一原理計算探討藍磷烯異質結構用於鋰離子電池負極材料之特性
(First Principles Study of Blue Phosphorene Heterostructures as Li-Ion Battery Anode Material)
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摘要(中) 鋰離子電池因其出色的安全性、穩定性、便攜性和能源效率，成為可攜式電子產品和電動車必不可缺的技術。尤其是近年電動汽車發展蓬勃，對鋰離子電池的容量性能需求旺盛。其中，負極材料著實影響電池的性能。因此尋找高容量、高倍率性能的負極材料是此領域研究的重點。
2014年理論成功預測出藍磷烯結構，與石墨烯相似的層狀結構。藍磷烯具有較大的表面積，可為鋰存儲提供更多空間。 這種結構特徵被認為是鋰離子電池高性能負極的潛力材料。此外，單層藍磷烯的理論比電容量為865 mAh/g，高於石墨烯的372 mAh/g比電容量。
在本研究中，將藍磷烯與具有優異電化學特性的矽烯結合，形成雙層異質結構，提高比電容量和倍率性能。利用密度泛函理論 (density functional theory)，計算得到藍磷烯/矽烯雙層異質結構的電子結構及能量表現。同樣利用DFT計算找到鋰在異質結構中穩定吸附位點與吸附能量，並研究鋰擴散路徑與擴散能障。最後，探討鋰嵌入藍磷烯/矽烯的電性表現及機械性質。
摘要(英) Li-ion batteries (LIBs) are used as an indispensable technology in portable electronic products and electric vehicles due to their excellent stability, safety, portability, and energy efficiency. Especially in recent years, with the vigorous development of electric vehicles, there is a strong demand for the performance of LIBs. The anode material has a decisive influence on its performance. Therefore, finding anode materials with high capacity is the key to LIBs technology.
Blue phosphorene structure was successfully predicted theoretically in 2014, which has a layered structure similar to graphene. It has the larger surface area, providing more lithium storage space. This structural feature is regarded as ideal for high performance anode materials for LIBs. The theoretical capacity of a single-layer of blue phosphorene is 865 mAh/g, which exceeds graphene′s capacity of 372 mAh/g.
In this study, we combined blue phosphorene with silicene, which has excellent electrochemical characteristics. We expect to form a bilayer heterostructure to improve specific capacitance and electronic conductivity. The formation energy and electronic structure of the blue phosphorene/silicene bilayer heterostructure were obtained using density functional theory (DFT) calculations. Find the adsorption/intercalation sites and diffusion behavior of lithium in the heterostructure. Finally, we confirm the electrical performance and mechanical properties of lithium intercalated blue phosphorene/silicene heterostructure.
關鍵字(中) ★ 第一原理計算
★ 鋰離子電池
★ 二維材料
★ 異質結構
★ 藍磷烯		 關鍵字(英) ★ Li-ion battery
★ two-dimensional materials
★ density function theory
論文目次 摘要 i
Abstract ii
Acknowledgment iii
Table of Contents iv
List of Figures vii
List of Tables xi
Chapter 1 Background 1
1-1 Introduction 1
1-2 Literature review 4
1-2-1 Li-ion battery 4
1-2-2 Anode materials 5
1-2-3 Blue phosphorene 10
Chapter 2 Theory 16
2-1 Density functional theory (DFT) 16
2-2 Hohenberg-Kohn theorem 18
2-3 Kohn-Sham equation 19
2-4 Exchange correlation energy approximation 20
2-5 Self-consistent field (SCF) 21
2-6 Basis set 22
2-7 Cutoff energy 23
2-8 Brillouin zone 24
2-9 K-point sampling 25
2-10 Pseudopotential 26
Chapter 3 Computational Details 29
3-1 Visualizer software 29
3-2 CASTEP (Cambridge Serial Total Energy Package) 30
3-3 Model construction 30
3-4 Convergence testing 31
3-5 Geometry optimization 34
Chapter 4 Results and Discussion 36
4-1 Structure with geometry optimization 36
4-1-1 Single layer materials geometry optimization 36
4-1-2 Combine BP and silicene 37
4-1-3 BP/Si heterostructure geometry optimization 42
4-2 Electronic properties of BP/Si heterostructure 44
4-2-1 Band structures of BP/Si heterostructure 44
4-2-2 Density of states of BP/Si heterostructure 46
4-3 Li adsorption/intercalation in the BP/Si heterostructure
48
4-4 Li diffusion in the BP/Si heterostructure 54
4-5 Energy performance of BP/Si heterostructure 62
4-6 Mechanical properties of single layer BP and silicene 66
4-7 Electronic properties of Li intercalated BP/Si heterostructure 69
Chapter 5 Conclusions 75
Chapter 6 Future Work 76
References 77
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指導教授 張博凱 謝介銘(Bor Kae Chang Chieh-Ming Hsieh) 審核日期 2023-7-26
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