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博碩士論文 etd-0710104-223657 詳細資訊
Title page for etd-0710104-223657
論文名稱
Title
二氧化鈦和有機發光材料的探討
Investigations of Photocatalyst TiO2 and Organic Light-emitting Materials
系所名稱
Department
畢業學年期
Year, semester
語文別
Language
學位類別
Degree
頁數
Number of pages
240
研究生
Author
指導教授
Advisor
召集委員
Convenor
口試委員
Advisory Committee
口試日期
Date of Exam
2004-05-28
繳交日期
Date of Submission
2004-07-10
關鍵字
Keywords
噁二唑、二氧化鈦、高分子發光二極體
Poly(phenylene vunylene), Titania, Oxadiazole
統計
Statistics
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中文摘要
本論文主要可分為三個研究主題,第二章分別利用密度泛函數理論和共價鍵半經驗法則,來預測不同形態二氧化鈦的能隙和硬度,以提供二氧化鈦在光觸媒和硬膜運用上的重要參考。第三章則是利用分子動力模擬,探討不同聚對位亞苯乙烯衍生物之分子堆疊和發光效率的關係。第四章則利用氣相沉積法,探討不同側鏈取代基噁二唑衍生物和基材溫度對薄膜性質的影響。
二氧化鈦:經由密度泛函數理論的計算,得知瑩石(Fluorite)結構的二氧化鈦高壓相,有長的鈦氧鍵(Ti-O)和高對稱性的結構,所以,有較小的能隙。以實驗和理論值間的誤差校正後,推測瑩石結構的二氧化鈦可運用於吸收可見光的光觸媒上。由共價鍵半經驗法則得知高壓相二氧化鈦如
Abstract
TiO2. Structural and electronic properties of TiO2 polymorphs denser than rutile, i.e. α-PbO2-, baddeleyite, fluorite, and cotunnite-type were calculated by a first-principle pseudo-potential method based on density functional theory with local density approximation. Using experimental and theoretical lattice parameters of ambient TiO2, i.e. anatase and rutile as standard, the fluorite-type TiO2 has the narrowest band gap among the post-rutile phases. This character is important for the potential applications as visible-light-responsive photocatalyst.
In additional to the bulk properties of dense TiO2 polymorphs the surface energies of
目次 Table of Contents
List of Figures…………………………………………………IV
List of Tables……………………………………………………IX

CHAPTER 1. INRODUCTION………………………………………………………1
1.1 Semiconductor Photocatalysis…………………………1
1.2 Organic Semiconductor…………………………………1
Reference………………………………………………………………4

CHAPTER 2. FISRT-PRINCIPLE CALCULATIONS OF ELECTRONIC AND GEOMETRICAL STRUCTURES OF TiO2…………………………………………6
2.1 Introduction……………………………………………………………6
2.2 Electronic Process in Photocatalysis and Quantum Size Effects………11
2.3 Crystal Structures. …………………………………………14
2.4 Calculation Method……………………………………………17
2.4.1 Introduction…………………………………………………………18
2.4.2 Density Functional Theory…………………………………………………18
2.4.3 Local-Density Approximation………………………………20
2.4.4 Plane Waves, Supercells and Pseudopotentials…………21
2.4.5 Computational Details……………………………………27
2.5 Results……………………………………………………………28
2.5.1 Bulk Properties………………………………………………………………28
2.5.1.1 TiO2 Polymorphs with cation in 6-fold coordination28
2.5.1.2 TiO2 Polymorphs with cation exceeding 6-fold coordination…………31
2.5.1.3 Hardness estimation of TiO2 Polymorphs………………………………32
2.5.2 Surface Structures and Energies of
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