本研究論文探討煅燒牡蠣殼粉於20K及300K溫度下產生的發光性質，牡蠣殼經煅燒所產生的鈣原子與氧原子空缺為發光機制的空位色心（Hole color center），其發光強度遠大於同樣條件下的氧化鋅奈米晶粒，而煅燒牡蠣殼粉的光學躍遷透過三體機制進行，其中的非輻射遷移涉及橫向聲學聲子與光學聲子，利用市售之純氧化鈣作為比較組，發現比較組幾無發光效益，此結果歸因於1.不同製程方法之氧化鈣缺陷差異；2. 潮解對輻射機制的損害。此外，本研究利用第一原理模擬計算不同缺陷組合之氧化鈣的能帶結構與能隙，並與實驗結果的發光波長比較。
第一章 本論文之研究動機
第二章 理論背景與文獻回顧，包含牡蠣殼之應用現況、氧化鈣的電子與光學性質介紹，以及簡述理論模擬之發展與原理。
第三章 進入主題前，本章節先介紹實驗設置以及所使用的儀器、實驗步驟與本研究模擬結構設置與方法。
第四章 研究結果與討論，包含煅燒牡蠣殼粉之成分與光譜分析，以及理論模擬之能帶結構與能隙的探討。
第五章 以上章節之總結。

Calcination of oyster shells produces vacancies of Ca and O acting as color centers. Light emissions take place at 20 K and 300 K with intensity much greater than value observed in ZnO nanocrystals. Optical transitions proceed through three-body mechanisms where non-radiative processes involve transverse acoustical and optical phonons. Oxides purchased from suppliers are nearly optical silent, attributed to (i) water absorption that compromises radiative processes, (ii) use of various precursors that affect quality of crystals. Band structures and bandgaps of CaO with defects are also simulated by computer and discussed with experimental wavelengths.
Chapter 1 describes the motivation of this thesis.
Chapter 2 introduces the background of this research and literature review.
Chapter 3 describes experimental setups, characterization techniques and simulation methods.
Chapter 4 discusses results of experiments including analysis of characterization, spectra and computer simulations.
Chapter 5 concludes the experimental results.

Chapter 1 Motivation 1
Chapter 2 Introduction and Literature Review 3
2-1 Introduction of oyster shells 3
2-2 Cathodoluminescence (CL) 8
2-3 Band structure and band gap of Calcium Oxide 12
2-4 Lattice dynamics of Calcium Oxide 15
2-5 Density Functional Theory and molecular dynamic simulations 18
2-6 DFT+U Method for solving bandgap problems 19
Chapter 3 Experimental Section 21
3-1 Instrumental characterization 21
3-2 Sample preparations 23
3-3 Characteristics analysis 24
3-4 Emission analysis 24
3-5 Computer simulations setups 25
Chapter 4 Results and Discussion 33
4-1 Characterization 33
4-1-1 SEM and EDX 33
4-1-2 ICP 34
4-1-3 XRD 35
4-1-4 EPR 37
4-2 Spectra Analysis 38
4-2-1 Uv-vis absorption spectra 38
4-2-2 Cathodoluminescence analysis 39
4-3 Computer simulations 42
4-3-1 Band structure and MCD Simulations 42
4-3-2 Simulations of H2O coupling and electron density 49
Chapter 5 Conclusions 51
References 52

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