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研究生：	蔡沛昌 Tsai pei-chang
論文名稱：	高濃度鋅掺雜於鈮酸鋰晶體之缺陷結構研究 Study of defect structure of highly Zn doped LiNbO3 single crystal
指導教授：	賈至達 Chia, Chih-Ta 林聖賢 Lin, Sheng-Hsien
學位類別：	博士 Doctor
系所名稱：	物理學系 Department of Physics
論文出版年：	2009
畢業學年度：	97
語文別：	英文
論文頁數：	92
中文關鍵詞：	鈮酸鋰晶體、缺陷結構、OH¯吸收振動模、高濃度鋅摻雜
英文關鍵詞：	vacancy structure, OH─ absorption mode, IFEFFIT EXAFS analysis fitting, hybrid density functional theory
論文種類：	學術論文
相關次數：	點閱：160 下載：3
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為了研究鈮酸鋰晶體缺陷的結構，我們準備了不同鋅摻雜濃度的鈮酸鋰晶體樣品，並運用Extended X-ray Absorption Fine Structure (EXAFS), Fourier Transformation Infrared Ray (FTIR), Proton Exchange (PE), Thermal Effect (TH),以及Coercive Field (CF)的實驗量測進一步對此課題作探討。從室溫EXAFS的實驗量測中，我們觀察到以Zn及Nb為中心的吸收光譜並沒有明顯的改變，這的確顯示隨著高濃度鋅摻雜的鈮酸鋰晶體中，鋅仍取代鋰原子的位子。另外從PE FTIR一系列的實驗中，我們觀測到在低濃度鋅摻雜的鈮酸鋰晶體中，PE的貢獻會使3467 cm─1,3485 cm─1以及3505 cm─1的OH¯吸收振動模數量增加，這對應了鋰缺陷的模型。但是在高濃度鋅摻雜的鈮酸鋰晶體中，PE的貢獻只會使3467 cm─1以及3505 cm─1的OH¯吸收振動模增加，但對於3530 cm─1的OH¯吸收振動模則不產生影響，這對應了不同缺陷模型存在的結果。而TH的實驗中我們了解到高濃度鋅摻雜的鈮酸鋰晶體中OH¯吸收振動模的數量小於零摻雜的結果，這說明了高濃度鋅摻雜的鈮酸鋰晶體結構較為緊密，此現象跟X-ray Diffraction在高濃度鋅摻雜的結果吻合。另外在CF的實驗結果中，我們解釋了高濃度鋅摻雜的鈮酸鋰晶體在CF作用，並搭配鈮缺陷的模型配合下，ZnLi+原子的移動情況。在Gaussian 03的理論擬合結果中，我們計算出3485 cm─1主要對應了鋰缺陷附近的OH¯吸收振動模，而3530 cm─1的OH¯吸收振動模位於鈮缺陷附近。最後综合所有實驗結果，我們提出高濃度鋅摻雜的鈮酸鋰晶體中存在鈮缺陷的模型，而此鋅摻雜的濃度需高於7.5 mol %以上。

In order to determine the defect structure of ZnO-doped LiNbO3 single crystals, EXAFS, FTIR, Proton Exchange, Thermal Effect, and Coercive Field experiments were used to target this subject. The calculation of hybrid density functional theory OH─ absorption mode and IFEFFIT EXAFS analysis fitting were also included. From the Extended X-ray Absorption Fine Structure (EXAFS) measurement at room temperature, we find that there is no obvious difference between Zn and Nb core in EXAFS spectra, implying that doped Zn atom is substituted directly on the Li site of LiNbO3 crystal after Zn-doping. An investigation of the OH¯ absorption spectra of Zn-doped LiNbO3 single crystals after proton exchange (PE) is carried out. Before PE treatment, the absorption bands are found centered at approximately 3485 cm─1 below 7.5 mol % concentrations, whereas two distinct bands at 3505 and 3530 cm─1 are clearly observed above 7.5 mol %. After PE treatment, an absorption band at 3505 cm─1 is predominant for all the samples, and this is attributed to the high concentration of H＋ ions substituting Li atoms. For highly Zn-doped samples, the lineshape and intensity of the 3530 cm─1 mode remain the same during PE. From Coercive Field (CF) measurement, large numbers of ZnLi＋atoms of highly Zn-doped samples were moved leading to change OH¯ spectra nearby Nb vacancy structure. For lower doping samples, only fewer NbLi4+ atoms can move, so lower intensities of the OH¯ absorption areas was shown. A theoretical investigation using the hybrid density functional B3LYP method with a simple cluster structure shows that the origins of the 3485 and 3530 cm─1 absorption modes correspond to the Li- and Nb-vacancy models. IFEFFIT EXAFS simulation by way of analyzing the ZnNb scattering amplitudes also shows that the Zn atom does not substitute the Nb site at highly Zn-doped LiNbO3 single crystals. Based on the summary of our experiments, we propose the VNb5─ model for highly doping Zn-doped LiNbO3. This model is in agreement with the calculation of hybrid density functional theory OH¯ absorption mode and IFEFFIT EXAFS analysis fitting. The Nb vacancies should be considered to be an essential factor in influencing the physical properties of Zn-doped LiNbO3 at levels above 7.5 mol % doping concentration.

CHAPTER CATALOG:

Chapter 1: Defect model of LiNbO3                                     1
1.1 Introduction……………………………………………………………………..1
1.2 Physical properties and defect model of Zn doped LiNbO3 single crystal……..5

Chapter 2: FTIR OH¯ absorption mode measurement                     12
2.1 Fourier Transform Infrared Spectroscopy (FTIR) measurement………………12
2.2 FTIR experimental result and OH¯ absorption mode fitting…………………..16
2.3 Discussion of experiment and fitting result……………………………………20

Chapter 3: PE OH¯ absorption mode investigation                       24
3.1 Time dependent Proton Exchange (PE) experimental measurement…………..24
3.2 Time dependent OH¯ absorption mode fitting………………………………...30
3.3 OH¯ absorption mode corresponding to PE process…………………………..36

Chapter 4: OH¯ absorption mode with CF treatment                      39
4.1 Coercive Field (CF) experimental measurement………………………………39
4.2 Proton Exchange and Thermal Effect after CF treatment……………………...41
4.3 Time dependent OH¯ absorption mode relation to CF process………………..47

Chapter 5: EXAFS experiment and IFEFFIT fitting                      55
5.1 Extended X-ray Absorption Fine Structure (EXAFS) measurement………….55
5.2 EXAFS experimental result……………………………………………………57
5.3 Discussion of EXAFS experiment and IFEFFIT fitting……………………….59

Chapter 6 Theoretical calculations                                     71
Theoretical calculation of OH¯ absorption mode with Li and Nb vacancy model..71

Conclusion                                                         78

FIGURES CATALOGS:

Chapter 1
  Fig. 1-1: Li, Nb, and Nb2O5 vacancy models of congruent LiNbO3 single crystal...2
  Fig. 1-2: Schematic diagram of LiNbO3 crystal structure with Ferroelectric and Paraelectric phases……………………………………………………….6
  Fig. 1-3: Nb vacancy model crystal structure for highly Zn doping concentrations.7

Chapter 2
Fig. 2-1: FTIR experiment layout and transformation spectrum………………….12
Fig. 2-2: Vibration bonding related with wave length…………………………….14
Fig. 2-3: OH¯ absorption spectra of Zn-doped LiNbO3 with Zn-doping concentrations from 0 to 8.3 mol %.........................................................16
Fig. 2-4: OH¯ absorption mode fitting result with different Zn-doping concentrations…………………………………………………………...18

Chapter 3
Fig. 3-1: OH¯ absorption spectra with Zn-doping concentrations from 0 to 8.3 mol % after PE treatment for 100 min, (obtained from ratio of spectra of after-PE -treatment and before-PE-treatment samples)............................25
Fig. 3-2: OH¯ absorption spectra of highly Zn-doped LiNbO3 (8.1 mol %) as
function of PE time……………………………………………………..26
Fig. 3-3: PE effect on Zn-doped LiNbO3 with (a) 0, (b) 7.5, and (c) 8.3 mol % doping concentrations. (The dash line showed the sample without PE effect, and the solid line demonstrated after/before PE result, and the arrow point out the increase of OH¯ absorption mode after PE effect.)..29
  Fig. 3-4: OH¯ absorption mode after/before PE for 100 min fitting results with
different Zn doping concentrations……………………………………..31

Chapter 4
  Fig. 4-1: Time-dependent PE OH¯ absorption spectra with intensity presentation of
congruent LiNbO3 without (a)-(b) and with (c)-(d) the CF treatment….42
  Fig. 4-2: Time-dependent PE OH¯ absorption spectra with intensity presentation of
8.1 mol % Zn-doped LiNbO3 without (a)-(b) and with (c)-(d) the CF
Treatment……………………………………………………………….44
  Fig. 4-3: TH, CF, and PE effects with OH¯ absorption areas of congruent and 8.1
mol % Zn-doped LiNbO3 single crystals……………………………….49
  Fig. 4-4: Complex analyzed CF treatment of (a) congruent and (b) 8.1 mol %
Zn-doped LiNbO3 single crystals……………………………………….50

Chapter 5
  Fig. 5-1: (XANES) and (EXAFS) x-ray absorption characteristic spectra……….56
Fig. 5-2: X-ray absorption measurement layout…………………………………..57
  Fig. 5-3: (a) shows the Zn K-edge Fourier transform (FT) magnitude of the
k-weighted EXAFS signal and (b) shows the Nb K-edge signal……….58
  Fig. 5-4(a): Zn core Fourier transform as function of distance with IFEFFIT
optimized fitting, [k2(k)]………………………………………………60
  Fig. 5-4(b): Nb core Fourier transform as function of distance with IFEFFIT
          optimized fitting, [k2(k)]……………………………………………….60
  Fig. 5-5: Complex analyzed crystal structure of Nb core EXAFS spectra of highly
Zn doped LiNbO3……………………………………………………….67

Chapter 6
Fig. 6-1: The OH¯ absorption mode calculation with Li-vacancy model………..73
Fig. 6-2 (a)-(e): The possible combinations of Zn-OH absorption mode calculations
        with Nb-vacancy model………………………………………………..74
Fig. 6-3: The highly concentrations of Zn-doped LiNbO3 single crystal OH¯
absorption mode calculation with Nb-vacancy model…………………75


TABLES CATALOGS:

Table 2-1: IR crystal and windows materials……………………………………..13
Table 2-2: OH¯ absorption mode fitting result…………………………………...19
Table 3-1: Time dependent OH¯ absorption mode after/before PE fitting results..32
  Table 3-2: OH¯ absorption mode after/before PE for 100 min fitting results……35
  Table 4-1: The congruent LiNbO3 single crystal polarization inversion calculations…………………………………………………………….43
  Table 4-2: Time-dependent TH, CF, and PE effects with OH¯ absorption mode
fitting results of congruent and 8.1 mol % Zn-doped LiNbO3 single
crystals…………………………………………………………………45
  Table 4-3: Time dependent TH, CF, and PE effects with OH¯ absorption areas of
congruent and 8.1 mol % Zn-doped LiNbO3 single crystals…………..48
Table 5-1: The bond distances of Zn core EXAFS spectra, in (Å)……………….62
Table 5-2: The scattering amplitudes of Zn core EXAFS spectra, in (Å)………...63
Table 5-3: The bond distances of Nb core EXAFS spectra, in (Å)……………….64
Table 5-4: The scattering amplitudes of Nb core EXAFS spectra, in (Å)………..65
                                

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